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ASINEX-ZINC04902865

 MMsINC code: MMs00399657
Type: Neutral
Formula: C20H21N5O2
SMILES:   O=C(N\C(=C\c1n(ccc1)C)\C(=O)NCCc1[nH]cnc1)c1ccccc1
InChI:   InChI=1/C20H21N5O2/c1-25-11-5-8-17(25)12-18(24-19(26)15-6-3-2-4-7-15)20(27)22-10-9-16-13-21-14-23-16/h2-8,11-14H,9-10H2,1H3,(H,21,23)(H,22,27)(H,24,26)/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -3.11951  SlogP: 2.23717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036867  Sterimol/B1: 2.34621  Sterimol/B2: 2.91807  Sterimol/B3: 3.84965
  Sterimol/B4: 12.2778  Sterimol/L: 16.5789 
 
 Surface and Volume Properties
  Accessible surface: 647.922  Positive charged surface: 435.399  Negative charged surface: 212.523  Volume: 349.5
  Hydrophobic surface: 517.39  Hydrophilic surface: 130.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00399658
ASINEX-ZINC04902865