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ASINEX-ZINC04855402

 MMsINC code: MMs00384160
Type: Neutral
Formula: C28H32N2O2
SMILES:   O(C)c1cc(ccc1)-c1nc2c(n1-c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)ccc
c2
InChI:   InChI=1/C28H32N2O2/c1-27(2,3)21-16-19(17-22(25(21)31)28(4,5)6)30-24-14-9-8-13-23(24)29-26(30)18-11-10-12-20(15-18)32-7/h8-17,31H,1-7H3

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Potential Energy
Epot(MMFF94)=175.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -9.3088  SlogP: 7.0017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.424788  Sterimol/B1: 2.27548  Sterimol/B2: 6.46083  Sterimol/B3: 7.48026
  Sterimol/B4: 8.0403  Sterimol/L: 14.247 
 
 Surface and Volume Properties
  Accessible surface: 688.2  Positive charged surface: 445.924  Negative charged surface: 242.277  Volume: 442.25
  Hydrophobic surface: 557.913  Hydrophilic surface: 130.287
 
 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: 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.