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IBS-ZINC04777134

 MMsINC code: MMs01892719
Type: Neutral
Formula: C23H20ClN3O
SMILES:   Clc1cc(ccc1)C1CC(=O)c2c(nc(nc2)N2CCc3c(C2)cccc3)C1
InChI:   InChI=1/C23H20ClN3O/c24-19-7-3-6-16(10-19)18-11-21-20(22(28)12-18)13-25-23(26-21)27-9-8-15-4-1-2-5-17(15)14-27/h1-7,10,13,18H,8-9,11-12,14H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=102.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.886 g/mol  logS: -5.7305  SlogP: 4.87174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469098  Sterimol/B1: 3.31253  Sterimol/B2: 3.63538  Sterimol/B3: 4.36096
  Sterimol/B4: 7.46288  Sterimol/L: 18.3779 
 
 Surface and Volume Properties
  Accessible surface: 653.846  Positive charged surface: 385.324  Negative charged surface: 268.522  Volume: 366.125
  Hydrophobic surface: 586.456  Hydrophilic surface: 67.39
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.