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PUBCHEM-ZINC01128278

 MMsINC code: MMs02775830
Type: Neutral
Formula: C27H28ClN3O3
SMILES:   Clc1cc(ccc1OCC)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2ccccc2C)cc1
InChI:   InChI=1/C27H28ClN3O3/c1-3-34-25-13-8-20(18-24(25)28)26(32)29-21-9-11-22(12-10-21)30-14-16-31(17-15-30)27(33)23-7-5-4-6-19(23)2/h4-13,18H,3,14-17H2,1-2H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.992 g/mol  logS: -6.8514  SlogP: 5.26182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387117  Sterimol/B1: 3.89248  Sterimol/B2: 4.56848  Sterimol/B3: 4.57827
  Sterimol/B4: 5.15247  Sterimol/L: 24.2948 
 
 Surface and Volume Properties
  Accessible surface: 789.741  Positive charged surface: 476.755  Negative charged surface: 312.986  Volume: 455.5
  Hydrophobic surface: 690.049  Hydrophilic surface: 99.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.