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ASINEX-ZINC04952584

 MMsINC code: MMs00411887
Type: Neutral
Formula: C20H21N5O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1cccnc1)CN1CCCCC1
InChI:   InChI=1/C20H21N5O2/c26-19(15-7-6-10-21-13-15)23-22-18-16-8-2-3-9-17(16)25(20(18)27)14-24-11-4-1-5-12-24/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,23,26)/b22-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -3.18129  SlogP: 2.0057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513805  Sterimol/B1: 2.49326  Sterimol/B2: 3.01632  Sterimol/B3: 4.18209
  Sterimol/B4: 10.1671  Sterimol/L: 17.1344 
 
 Surface and Volume Properties
  Accessible surface: 632.04  Positive charged surface: 431.225  Negative charged surface: 200.814  Volume: 347.125
  Hydrophobic surface: 523.322  Hydrophilic surface: 108.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.