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IBS-ZINC04136064

 MMsINC code: MMs01881313
Type: Neutral
Formula: C20H21N5O2
SMILES:   O(CCCC)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ncccc1
InChI:   InChI=1/C20H21N5O2/c1-2-3-12-27-17-9-7-15(8-10-17)18-13-19(24-23-18)20(26)25-22-14-16-6-4-5-11-21-16/h4-11,13-14H,2-3,12H2,1H3,(H,23,24)(H,25,26)/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -4.51165  SlogP: 3.4145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00285368  Sterimol/B1: 2.37524  Sterimol/B2: 2.37566  Sterimol/B3: 3.55709
  Sterimol/B4: 6.10961  Sterimol/L: 24.9096 
 
 Surface and Volume Properties
  Accessible surface: 687.787  Positive charged surface: 440.229  Negative charged surface: 247.558  Volume: 357.25
  Hydrophobic surface: 498.966  Hydrophilic surface: 188.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.