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ENAMINE-ZINC03353791

 MMsINC code: MMs01391288
Type: Neutral
Formula: C25H24ClN3O
SMILES:   Clc1cc(NC(=O)C(NCCc2c3c([nH]c2)cccc3)c2ccccc2)ccc1C
InChI:   InChI=1/C25H24ClN3O/c1-17-11-12-20(15-22(17)26)29-25(30)24(18-7-3-2-4-8-18)27-14-13-19-16-28-23-10-6-5-9-21(19)23/h2-12,15-16,24,27-28H,13-14H2,1H3,(H,29,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.94 g/mol  logS: -6.13584  SlogP: 5.73729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607085  Sterimol/B1: 3.11142  Sterimol/B2: 4.13588  Sterimol/B3: 4.99259
  Sterimol/B4: 7.79159  Sterimol/L: 20.1923 
 
 Surface and Volume Properties
  Accessible surface: 721.075  Positive charged surface: 398.727  Negative charged surface: 318.294  Volume: 408.75
  Hydrophobic surface: 633.863  Hydrophilic surface: 87.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.