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COMGENEX-ZINC06871288

 MMsINC code: MMs01218656
Type: Neutral
Formula: C20H21Cl2N3O2
SMILES:   Clc1cc(-n2nc(CC(C)C)c(C(=O)NCc3occc3)c2C)ccc1Cl
InChI:   InChI=1/C20H21Cl2N3O2/c1-12(2)9-18-19(20(26)23-11-15-5-4-8-27-15)13(3)25(24-18)14-6-7-16(21)17(22)10-14/h4-8,10,12H,9,11H2,1-3H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=76.8781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.313 g/mol  logS: -6.53196  SlogP: 5.47539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924587  Sterimol/B1: 2.37635  Sterimol/B2: 3.79596  Sterimol/B3: 5.19083
  Sterimol/B4: 8.9938  Sterimol/L: 17.6523 
 
 Surface and Volume Properties
  Accessible surface: 673.902  Positive charged surface: 332.53  Negative charged surface: 341.372  Volume: 373.25
  Hydrophobic surface: 579.008  Hydrophilic surface: 94.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.