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PUBCHEM-ZINC06077835

 MMsINC code: MMs03530667
Type: Neutral
Formula: C30H38N2O3
SMILES:   O(C(C)C)c1ccc(cc1)C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=O)C
CCCC
InChI:   InChI=1/C30H38N2O3/c1-6-7-8-13-27(34)32-25-12-10-9-11-23(25)31-24-18-30(4,5)19-26(33)28(24)29(32)21-14-16-22(17-15-21)35-20(2)3/h9-12,14-17,20,29,31H,6-8,13,18-19H2,1-5H3/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.645 g/mol  logS: -7.71097  SlogP: 7.2926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171769  Sterimol/B1: 4.55382  Sterimol/B2: 4.77156  Sterimol/B3: 6.21215
  Sterimol/B4: 10.4816  Sterimol/L: 18.762 
 
 Surface and Volume Properties
  Accessible surface: 799.986  Positive charged surface: 557.117  Negative charged surface: 242.87  Volume: 485.375
  Hydrophobic surface: 634.745  Hydrophilic surface: 165.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.