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IBS-ZINC04994972

 MMsINC code: MMs01911001
Type: Neutral
Formula: C20H21N5O2
SMILES:   O(CCCC)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1cccnc1
InChI:   InChI=1/C20H21N5O2/c1-2-3-11-27-17-8-6-16(7-9-17)18-12-19(24-23-18)20(26)25-22-14-15-5-4-10-21-13-15/h4-10,12-14H,2-3,11H2,1H3,(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)=90.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -4.35873  SlogP: 3.4145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00289487  Sterimol/B1: 2.37591  Sterimol/B2: 2.37655  Sterimol/B3: 3.00455
  Sterimol/B4: 6.0621  Sterimol/L: 24.9218 
 
 Surface and Volume Properties
  Accessible surface: 684.58  Positive charged surface: 453.351  Negative charged surface: 231.229  Volume: 356.125
  Hydrophobic surface: 501.796  Hydrophilic surface: 182.784
 
 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.