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AURORAFEINCHEMIE-ZINC06731948

 MMsINC code: MMs00479998
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C1C2=C(Nc3[nH]nc(c3C2c2ccc(cc2)C)-c2ccccc2)CC(C1)(C)C
InChI:   InChI=1/C25H25N3O/c1-15-9-11-16(12-10-15)20-21-18(13-25(2,3)14-19(21)29)26-24-22(20)23(27-28-24)17-7-5-4-6-8-17/h4-12,20H,13-14H2,1-3H3,(H2,26,27,28)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=105.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -6.68127  SlogP: 5.58572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204643  Sterimol/B1: 2.1823  Sterimol/B2: 4.39184  Sterimol/B3: 5.05236
  Sterimol/B4: 9.23034  Sterimol/L: 15.3503 
 
 Surface and Volume Properties
  Accessible surface: 629.461  Positive charged surface: 401.939  Negative charged surface: 227.522  Volume: 381.625
  Hydrophobic surface: 490.709  Hydrophilic surface: 138.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.