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ENAMINE-ZINC03420746

 MMsINC code: MMs01431803
Type: Neutral
Formula: C19H20N4O
SMILES:   O1C(CN(CC1C)c1nc(nc2c1cccc2)-c1cccnc1)C
InChI:   InChI=1/C19H20N4O/c1-13-11-23(12-14(2)24-13)19-16-7-3-4-8-17(16)21-18(22-19)15-6-5-9-20-10-15/h3-10,13-14H,11-12H2,1-2H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.396 g/mol  logS: -4.74651  SlogP: 3.3054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17821  Sterimol/B1: 2.39564  Sterimol/B2: 4.21339  Sterimol/B3: 7.22618
  Sterimol/B4: 8.53501  Sterimol/L: 14.1398 
 
 Surface and Volume Properties
  Accessible surface: 586.072  Positive charged surface: 402.422  Negative charged surface: 173.381  Volume: 317.5
  Hydrophobic surface: 487.808  Hydrophilic surface: 98.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.