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PUBCHEM-ZINC03039039

 MMsINC code: MMs02984332
Type: Neutral
Formula: C25H31ClN2O2
SMILES:   ClCC(=O)N(C(C(=O)NC1CCCCCC1)c1ccc(cc1)C)Cc1ccccc1
InChI:   InChI=1/C25H31ClN2O2/c1-19-13-15-21(16-14-19)24(25(30)27-22-11-7-2-3-8-12-22)28(23(29)17-26)18-20-9-5-4-6-10-20/h4-6,9-10,13-16,22,24H,2-3,7-8,11-12,17-18H2,1H3,(H,27,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.988 g/mol  logS: -6.59105  SlogP: 5.50462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132015  Sterimol/B1: 2.51607  Sterimol/B2: 3.2334  Sterimol/B3: 4.63415
  Sterimol/B4: 10.2633  Sterimol/L: 15.2159 
 
 Surface and Volume Properties
  Accessible surface: 671.336  Positive charged surface: 394.589  Negative charged surface: 276.747  Volume: 420.75
  Hydrophobic surface: 554.999  Hydrophilic surface: 116.337
 
 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.