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ASINEX-ZINC00806369

 MMsINC code: MMs00172771
Type: Neutral
Formula: C24H23N5O
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cccnc1)-c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C24H23N5O/c25-13-19-20(18-7-4-12-27-14-18)21-22(28-29-24(21)30-23(19)26)17-10-8-16(9-11-17)15-5-2-1-3-6-15/h4,7-12,14-15,20H,1-3,5-6,26H2,(H,28,29)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=93.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.482 g/mol  logS: -7.11977  SlogP: 4.73758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114197  Sterimol/B1: 2.42371  Sterimol/B2: 3.27625  Sterimol/B3: 5.99757
  Sterimol/B4: 8.02582  Sterimol/L: 17.1461 
 
 Surface and Volume Properties
  Accessible surface: 639.365  Positive charged surface: 427.488  Negative charged surface: 211.877  Volume: 386.125
  Hydrophobic surface: 445.461  Hydrophilic surface: 193.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.