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COMGENEX-ZINC06771406

 MMsINC code: MMs01204370
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cc2N(C(C(=O)NC(C)C)C)C(=O)N(Cc3ccccc3)C(=O)c2cc1
InChI:   InChI=1/C21H22ClN3O3/c1-13(2)23-19(26)14(3)25-18-11-16(22)9-10-17(18)20(27)24(21(25)28)12-15-7-5-4-6-8-15/h4-11,13-14H,12H2,1-3H3,(H,23,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.38231  SlogP: 4.1019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116689  Sterimol/B1: 2.97373  Sterimol/B2: 3.21051  Sterimol/B3: 4.97277
  Sterimol/B4: 10.315  Sterimol/L: 16.2366 
 
 Surface and Volume Properties
  Accessible surface: 644.889  Positive charged surface: 358.739  Negative charged surface: 286.15  Volume: 371.125
  Hydrophobic surface: 517.673  Hydrophilic surface: 127.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.