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PUBCHEM-ZINC02091362

MMsINC code: MMs02871897

Type: Neutral
Formula: C25H23ClN2O
SMILES:   Clc1cc(NC(=O)c2cc3c(n(Cc4ccccc4)c(C)c3C)cc2)c(cc1)C
InChI:   InChI=1/C25H23ClN2O/c1-16-9-11-21(26)14-23(16)27-25(29)20-10-12-24-22(13-20)17(2)18(3)28(24)15-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.925 g/mol  logS: -6.6753  SlogP: 6.78696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694169  Sterimol/B1: 2.19281  Sterimol/B2: 3.73678  Sterimol/B3: 6.31206
  Sterimol/B4: 7.84603  Sterimol/L: 18.3235 
 
 Surface and Volume Properties
  Accessible surface: 682.004  Positive charged surface: 349.025  Negative charged surface: 327.3  Volume: 395.25
  Hydrophobic surface: 637.404  Hydrophilic surface: 44.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.