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ASINEX-ZINC04964567

 MMsINC code: MMs00413952
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1CCCC1C(=O)NCCCNc1nc2c(cc1C#N)cc(OCC)cc2
InChI:   InChI=1/C20H24N4O3/c1-2-26-16-6-7-17-14(12-16)11-15(13-21)19(24-17)22-8-4-9-23-20(25)18-5-3-10-27-18/h6-7,11-12,18H,2-5,8-10H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -3.87902  SlogP: 2.60238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135916  Sterimol/B1: 2.514  Sterimol/B2: 3.15157  Sterimol/B3: 3.20293
  Sterimol/B4: 8.67852  Sterimol/L: 22.5129 
 
 Surface and Volume Properties
  Accessible surface: 701.393  Positive charged surface: 491.221  Negative charged surface: 204.636  Volume: 358.75
  Hydrophobic surface: 506.498  Hydrophilic surface: 194.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.