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PUBCHEM-ZINC00994679

MMsINC code: MMs02752037

Type: Neutral
Formula: C15H18N4O
SMILES:   O=C(N1CCN(CC1)c1ccccc1)c1n(ncc1)C
InChI:   InChI=1/C15H18N4O/c1-17-14(7-8-16-17)15(20)19-11-9-18(10-12-19)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=152.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.336 g/mol  logS: -1.77858  SlogP: 1.7417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536465  Sterimol/B1: 3.03532  Sterimol/B2: 3.49695  Sterimol/B3: 3.67058
  Sterimol/B4: 5.64703  Sterimol/L: 15.8948 
 
 Surface and Volume Properties
  Accessible surface: 499.177  Positive charged surface: 356.278  Negative charged surface: 142.9  Volume: 266.375
  Hydrophobic surface: 436.547  Hydrophilic surface: 62.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.