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CHEMDIV-ZINC06913291

 MMsINC code: MMs01060072
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(C(C)C)c1ccc(cc1)CNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C28H30N2O2/c1-19(2)32-25-13-10-22(11-14-25)17-29-28(31)24-12-15-27-26(16-24)20(3)21(4)30(27)18-23-8-6-5-7-9-23/h5-16,19H,17-18H2,1-4H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.42938  SlogP: 6.55644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397116  Sterimol/B1: 2.25984  Sterimol/B2: 2.81009  Sterimol/B3: 4.65662
  Sterimol/B4: 9.79291  Sterimol/L: 19.7802 
 
 Surface and Volume Properties
  Accessible surface: 770.244  Positive charged surface: 463.254  Negative charged surface: 300.508  Volume: 443.375
  Hydrophobic surface: 661.109  Hydrophilic surface: 109.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.