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IBS-ZINC02421285

 MMsINC code: MMs01858554
Type: Neutral
Formula: C19H22N4O3
SMILES:   O1CCOC12CCN(CC2)c1ncnc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C19H22N4O3/c1-2-24-13-3-4-15-14(11-13)16-17(22-15)18(21-12-20-16)23-7-5-19(6-8-23)25-9-10-26-19/h3-4,11-12,22H,2,5-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -4.05184  SlogP: 2.8531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305513  Sterimol/B1: 3.39764  Sterimol/B2: 3.45261  Sterimol/B3: 4.03371
  Sterimol/B4: 6.4708  Sterimol/L: 19.6211 
 
 Surface and Volume Properties
  Accessible surface: 609.399  Positive charged surface: 461.591  Negative charged surface: 141.866  Volume: 334.25
  Hydrophobic surface: 476.683  Hydrophilic surface: 132.716
 
 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.