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COMGENEX-ZINC06753854

 MMsINC code: MMs01199841
Type: Neutral
Formula: C20H24ClN3O3
SMILES:   Clc1ccccc1-n1nc(C)c(C(=O)N2CC(CCC2)C(OCC)=O)c1C
InChI:   InChI=1/C20H24ClN3O3/c1-4-27-20(26)15-8-7-11-23(12-15)19(25)18-13(2)22-24(14(18)3)17-10-6-5-9-16(17)21/h5-6,9-10,15H,4,7-8,11-12H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=74.7216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.883 g/mol  logS: -3.98424  SlogP: 3.55784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1082  Sterimol/B1: 2.3085  Sterimol/B2: 3.31028  Sterimol/B3: 6.41278
  Sterimol/B4: 6.67673  Sterimol/L: 19.0097 
 
 Surface and Volume Properties
  Accessible surface: 656.128  Positive charged surface: 396.002  Negative charged surface: 260.126  Volume: 368.375
  Hydrophobic surface: 564.129  Hydrophilic surface: 91.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.