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PUBCHEM-ZINC05960914

 MMsINC code: MMs03462107
Type: Neutral
Formula: C25H23ClN2O2
SMILES:   Clc1ccc(N2NC(=CC2c2ccccc2OC)\C=C/c2ccccc2OC)cc1
InChI:   InChI=1/C25H23ClN2O2/c1-29-24-9-5-3-7-18(24)11-14-20-17-23(22-8-4-6-10-25(22)30-2)28(27-20)21-15-12-19(26)13-16-21/h3-17,23,27H,1-2H3/b14-11-/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.924 g/mol  logS: -6.36952  SlogP: 6.1159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172693  Sterimol/B1: 2.91745  Sterimol/B2: 4.71386  Sterimol/B3: 6.75477
  Sterimol/B4: 9.05338  Sterimol/L: 15.582 
 
 Surface and Volume Properties
  Accessible surface: 679.658  Positive charged surface: 427.093  Negative charged surface: 252.565  Volume: 402.5
  Hydrophobic surface: 659.486  Hydrophilic surface: 20.172
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.