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ASINEX-ZINC04964517

 MMsINC code: MMs00413934
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C(NCCCNc1nc2c(cc1C#N)cccc2C)C1CCC1
InChI:   InChI=1/C19H22N4O/c1-13-5-2-8-15-11-16(12-20)18(23-17(13)15)21-9-4-10-22-19(24)14-6-3-7-14/h2,5,8,11,14H,3-4,6-7,9-10H2,1H3,(H,21,23)(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.79096  SlogP: 3.1332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187868  Sterimol/B1: 2.36613  Sterimol/B2: 2.7111  Sterimol/B3: 3.12773
  Sterimol/B4: 9.46958  Sterimol/L: 19.0816 
 
 Surface and Volume Properties
  Accessible surface: 625.524  Positive charged surface: 287.621  Negative charged surface: 165.771  Volume: 326.625
  Hydrophobic surface: 485.344  Hydrophilic surface: 140.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.