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CHEMSTAR-ZINC04122861

 MMsINC code: MMs01107488
Type: Neutral
Formula: C32H37N3O3
SMILES:   O(CC(=O)Nc1ccc(N2CCN(CC2)C(=O)c2ccc(cc2)C)cc1)c1ccc(cc1)C1CC
CCC1
InChI:   InChI=1/C32H37N3O3/c1-24-7-9-27(10-8-24)32(37)35-21-19-34(20-22-35)29-15-13-28(14-16-29)33-31(36)23-38-30-17-11-26(12-18-30)25-5-3-2-4-6-25/h7-18,25H,2-6,19-23H2,1H3,(H,33,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.666 g/mol  logS: -8.76432  SlogP: 6.02262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215878  Sterimol/B1: 2.24106  Sterimol/B2: 3.34792  Sterimol/B3: 5.04269
  Sterimol/B4: 8.59408  Sterimol/L: 28.0401 
 
 Surface and Volume Properties
  Accessible surface: 889.082  Positive charged surface: 603.722  Negative charged surface: 285.359  Volume: 514
  Hydrophobic surface: 789.316  Hydrophilic surface: 99.766
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.