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


CHEMDIV-ZINC02502287

 MMsINC code: MMs00882695
Type: Tautomer
Formula: C23H30N4
SMILES:   [nH]1c2c(cccc2)c(C(N2CCN(CC2)C)c2ccc(N(C)C)cc2)c1C
InChI:   InChI=1/C23H30N4/c1-17-22(20-7-5-6-8-21(20)24-17)23(27-15-13-26(4)14-16-27)18-9-11-19(12-10-18)25(2)3/h5-12,23-24H,13-16H2,1-4H3/t23-/m1/s1

Download   format file 
Drug Similarity  |  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)=133.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.521 g/mol  logS: -3.60166  SlogP: 3.97462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204098  Sterimol/B1: 2.33849  Sterimol/B2: 6.36523  Sterimol/B3: 6.89059
  Sterimol/B4: 7.7462  Sterimol/L: 14.6237 
 
 Surface and Volume Properties
  Accessible surface: 634.247  Positive charged surface: 499.717  Negative charged surface: 131.793  Volume: 384.75
  Hydrophobic surface: 606.996  Hydrophilic surface: 27.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00882694
CHEMDIV-ZINC02502287