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CHEMDIV-ZINC06901249

 MMsINC code: MMs01059174
Type: Neutral
Formula: C28H30N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNCCc1ccccc1C)Cc1ccccc1C
InChI:   InChI=1/C28H30N2O2/c1-19-12-13-24-25(17-29-15-14-22-10-6-4-8-20(22)2)27(28(31)32)30(26(24)16-19)18-23-11-7-5-9-21(23)3/h4-13,16,29H,14-15,17-18H2,1-3H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.45064  SlogP: 6.17813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915999  Sterimol/B1: 2.20632  Sterimol/B2: 4.35377  Sterimol/B3: 4.36687
  Sterimol/B4: 10.9142  Sterimol/L: 17.9263 
 
 Surface and Volume Properties
  Accessible surface: 728.418  Positive charged surface: 443.38  Negative charged surface: 280.95  Volume: 438.25
  Hydrophobic surface: 637.674  Hydrophilic surface: 90.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.