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ASINEX-ZINC01330645

 MMsINC code: MMs00237354
Type: Neutral
Formula: C25H25N5O2
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)CC(=O)N1c2c(cccc2)C(CC1(C)C)C
InChI:   InChI=1/C25H25N5O2/c1-17-13-25(2,3)29(21-12-8-7-11-19(17)21)22(31)15-28-16-26-23-20(24(28)32)14-27-30(23)18-9-5-4-6-10-18/h4-12,14,16-17H,13,15H2,1-3H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=233.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.508 g/mol  logS: -5.89263  SlogP: 4.3069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684692  Sterimol/B1: 4.27381  Sterimol/B2: 4.59063  Sterimol/B3: 4.84397
  Sterimol/B4: 6.03524  Sterimol/L: 19.6166 
 
 Surface and Volume Properties
  Accessible surface: 682.534  Positive charged surface: 406.443  Negative charged surface: 276.092  Volume: 407
  Hydrophobic surface: 542.096  Hydrophilic surface: 140.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.