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KEYORGANICS-ZINC02596980

 MMsINC code: MMs02111186
Type: Neutral
Formula: C18H19N5O2
SMILES:   O1c2cc(N3CCN(CC3)Cn3nnc4c3cccc4)ccc2OC1
InChI:   InChI=1/C18H19N5O2/c1-2-4-16-15(3-1)19-20-23(16)12-21-7-9-22(10-8-21)14-5-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.383 g/mol  logS: -2.47975  SlogP: 2.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103197  Sterimol/B1: 2.86688  Sterimol/B2: 2.93535  Sterimol/B3: 5.64962
  Sterimol/B4: 5.82726  Sterimol/L: 17.5156 
 
 Surface and Volume Properties
  Accessible surface: 578.443  Positive charged surface: 376.257  Negative charged surface: 202.186  Volume: 314.125
  Hydrophobic surface: 448.233  Hydrophilic surface: 130.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.