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COMGENEX-ZINC04172802

 MMsINC code: MMs01130111
Type: Neutral
Formula: C21H18ClN3O2
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCc1occc1)c1ccccc1
InChI:   InChI=1/C21H18ClN3O2/c22-16-8-9-20-23-13-19(25(20)14-16)18(15-5-2-1-3-6-15)11-21(26)24-12-17-7-4-10-27-17/h1-10,13-14,18H,11-12H2,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.847 g/mol  logS: -4.85092  SlogP: 4.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109947  Sterimol/B1: 2.55543  Sterimol/B2: 3.68905  Sterimol/B3: 5.39604
  Sterimol/B4: 8.38542  Sterimol/L: 17.8122 
 
 Surface and Volume Properties
  Accessible surface: 643.663  Positive charged surface: 327.99  Negative charged surface: 315.673  Volume: 353.125
  Hydrophobic surface: 568.914  Hydrophilic surface: 74.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.