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PUBCHEM-ZINC00739850

MMsINC code: MMs02735010

Type: Neutral
Formula: C25H24ClN3O
SMILES:   Clc1cc(NC(=O)N(Cc2ccc(cc2)C)CCc2c3c([nH]c2)cccc3)ccc1
InChI:   InChI=1/C25H24ClN3O/c1-18-9-11-19(12-10-18)17-29(25(30)28-22-6-4-5-21(26)15-22)14-13-20-16-27-24-8-3-2-7-23(20)24/h2-12,15-16,27H,13-14,17H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.5427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.94 g/mol  logS: -6.41758  SlogP: 6.67289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852558  Sterimol/B1: 2.27222  Sterimol/B2: 2.84518  Sterimol/B3: 5.07869
  Sterimol/B4: 10.8863  Sterimol/L: 18.3636 
 
 Surface and Volume Properties
  Accessible surface: 713.423  Positive charged surface: 379.905  Negative charged surface: 328.938  Volume: 410.125
  Hydrophobic surface: 638.429  Hydrophilic surface: 74.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.