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COMGENEX-ZINC06690407

 MMsINC code: MMs01185767
Type: Neutral
Formula: C21H30ClN5O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(CCN1CCOCC1)C(=O)NC(C)C
InChI:   InChI=1/C21H30ClN5O2/c1-17(2)24-21(28)27(9-8-25-10-12-29-13-11-25)16-20-23-6-7-26(20)15-18-4-3-5-19(22)14-18/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=64.8499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.957 g/mol  logS: -2.94227  SlogP: 3.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215269  Sterimol/B1: 3.8106  Sterimol/B2: 5.22245  Sterimol/B3: 6.50345
  Sterimol/B4: 9.30867  Sterimol/L: 14.5766 
 
 Surface and Volume Properties
  Accessible surface: 706.92  Positive charged surface: 489.873  Negative charged surface: 217.048  Volume: 410.75
  Hydrophobic surface: 596.866  Hydrophilic surface: 110.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01185768
COMGENEX-ZINC06690407