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PUBCHEM-ZINC06078497

 MMsINC code: MMs03531528
Type: Neutral
Formula: C29H31N3O2
SMILES:   Oc1c2ncccc2ccc1C(NC(=O)CCc1ccccc1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C29H31N3O2/c1-3-32(4-2)24-16-13-23(14-17-24)27(31-26(33)19-12-21-9-6-5-7-10-21)25-18-15-22-11-8-20-30-28(22)29(25)34/h5-11,13-18,20,27,34H,3-4,12,19H2,1-2H3,(H,31,33)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.586 g/mol  logS: -5.81862  SlogP: 5.72047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873486  Sterimol/B1: 2.03859  Sterimol/B2: 2.47057  Sterimol/B3: 5.47806
  Sterimol/B4: 13.469  Sterimol/L: 19.5041 
 
 Surface and Volume Properties
  Accessible surface: 786.153  Positive charged surface: 503.855  Negative charged surface: 277.713  Volume: 462.375
  Hydrophobic surface: 650.346  Hydrophilic surface: 135.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.