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PUBCHEM-ZINC00745224

 MMsINC code: MMs02736241
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1C)C)C1CC1c1ccccc1
InChI:   InChI=1/C25H29N3O/c1-16-11-12-21(17(2)13-16)28-23(15-22(27-28)25(3,4)5)26-24(29)20-14-19(20)18-9-7-6-8-10-18/h6-13,15,19-20H,14H2,1-5H3,(H,26,29)/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=129.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.41625  SlogP: 5.52884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956982  Sterimol/B1: 1.969  Sterimol/B2: 4.03769  Sterimol/B3: 4.38682
  Sterimol/B4: 12.4463  Sterimol/L: 16.962 
 
 Surface and Volume Properties
  Accessible surface: 714.846  Positive charged surface: 426.798  Negative charged surface: 288.047  Volume: 407.75
  Hydrophobic surface: 613.224  Hydrophilic surface: 101.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.