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COMGENEX-ZINC06705616

 MMsINC code: MMs01189230
Type: Neutral
Formula: C23H21ClN2O2
SMILES:   Clc1ccc(cc1)C(CC(=O)NCc1occc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H21ClN2O2/c1-26-15-21(19-6-2-3-7-22(19)26)20(16-8-10-17(24)11-9-16)13-23(27)25-14-18-5-4-12-28-18/h2-12,15,20H,13-14H2,1H3,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.886 g/mol  logS: -5.55453  SlogP: 5.8887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164303  Sterimol/B1: 2.08072  Sterimol/B2: 4.1801  Sterimol/B3: 7.59174
  Sterimol/B4: 8.88395  Sterimol/L: 17.1996 
 
 Surface and Volume Properties
  Accessible surface: 678.978  Positive charged surface: 370.456  Negative charged surface: 303.747  Volume: 378.5
  Hydrophobic surface: 617.509  Hydrophilic surface: 61.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.