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PUBCHEM-ZINC03036206

 MMsINC code: MMs02983921
Type: Neutral
Formula: C25H31ClN2O2
SMILES:   ClCC(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1C)Cc1ccc(cc1)C
InChI:   InChI=1/C25H31ClN2O2/c1-18-12-14-20(15-13-18)17-28(23(29)16-26)24(22-11-7-6-8-19(22)2)25(30)27-21-9-4-3-5-10-21/h6-8,11-15,21,24H,3-5,9-10,16-17H2,1-2H3,(H,27,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.988 g/mol  logS: -6.54975  SlogP: 5.42294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207637  Sterimol/B1: 1.99028  Sterimol/B2: 4.18096  Sterimol/B3: 6.45705
  Sterimol/B4: 12.0357  Sterimol/L: 13.5068 
 
 Surface and Volume Properties
  Accessible surface: 692.546  Positive charged surface: 429.224  Negative charged surface: 263.322  Volume: 426.75
  Hydrophobic surface: 585.936  Hydrophilic surface: 106.61
 
 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.