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


COMGENEX-ZINC04792885

 MMsINC code: MMs01161041
Type: Neutral
Formula: C21H30N4O3
SMILES:   O=C1N(CCCC(OC)=O)C(=Nc2c1cccc2)C(N1CC(NCC1)C)CC
InChI:   InChI=1/C21H30N4O3/c1-4-18(24-13-11-22-15(2)14-24)20-23-17-9-6-5-8-16(17)21(27)25(20)12-7-10-19(26)28-3/h5-6,8-9,15,18,22H,4,7,10-14H2,1-3H3/t15-,18+/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)=97.3707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.496 g/mol  logS: -3.24718  SlogP: 2.1979  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207348  Sterimol/B1: 2.57227  Sterimol/B2: 6.63171  Sterimol/B3: 7.49377
  Sterimol/B4: 7.65958  Sterimol/L: 15.1657 
 
 Surface and Volume Properties
  Accessible surface: 664.581  Positive charged surface: 481.92  Negative charged surface: 182.661  Volume: 384.125
  Hydrophobic surface: 536.05  Hydrophilic surface: 128.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   

Ions/Tautomers related molecules


MMs01161042
COMGENEX-ZINC04792885