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COMGENEX-ZINC06765551

 MMsINC code: MMs01201068
Type: Neutral
Formula: C21H22ClN3O4
SMILES:   Clc1cc2N(C(C(=O)NCCOC)C)C(=O)N(C(=O)c2cc1)c1cc(ccc1)C
InChI:   InChI=1/C21H22ClN3O4/c1-13-5-4-6-16(11-13)25-20(27)17-8-7-15(22)12-18(17)24(21(25)28)14(2)19(26)23-9-10-29-3/h4-8,11-12,14H,9-10H2,1-3H3,(H,23,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.877 g/mol  logS: -5.40041  SlogP: 3.38632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108178  Sterimol/B1: 2.34921  Sterimol/B2: 2.43552  Sterimol/B3: 6.05622
  Sterimol/B4: 11.2472  Sterimol/L: 16.6637 
 
 Surface and Volume Properties
  Accessible surface: 691.698  Positive charged surface: 424.16  Negative charged surface: 267.538  Volume: 380
  Hydrophobic surface: 596.966  Hydrophilic surface: 94.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.