logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02177885

 MMsINC code: MMs02881555
Type: Neutral
Formula: C30H31Cl2N5O3
SMILES:   Clc1cc(N2N=C(N(C2c2ccc(OCC)cc2)c2ccc(N3CCN(CC3)C(=O)C)cc2)C(
=O)C)ccc1Cl
InChI:   InChI=1/C30H31Cl2N5O3/c1-4-40-26-12-5-22(6-13-26)30-36(29(20(2)38)33-37(30)25-11-14-27(31)28(32)19-25)24-9-7-23(8-10-24)35-17-15-34(16-18-35)21(3)39/h5-14,19,30H,4,15-18H2,1-3H3/t30-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=239.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.516 g/mol  logS: -7.30502  SlogP: 6.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103524  Sterimol/B1: 2.2923  Sterimol/B2: 2.93955  Sterimol/B3: 6.58229
  Sterimol/B4: 13.8547  Sterimol/L: 21.347 
 
 Surface and Volume Properties
  Accessible surface: 885.977  Positive charged surface: 535.658  Negative charged surface: 350.319  Volume: 532.125
  Hydrophobic surface: 771.566  Hydrophilic surface: 114.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.