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IBS-ZINC05210194

 MMsINC code: MMs01931516
Type: Neutral
Formula: C15H19N3O
SMILES:   O=C(NCCc1[nH]cnc1)CCCc1ccccc1
InChI:   InChI=1/C15H19N3O/c19-15(17-10-9-14-11-16-12-18-14)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,16,18)(H,17,19)

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Potential Energy
Epot(MMFF94)=32.1597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -2.57613  SlogP: 2.09124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502627  Sterimol/B1: 2.39096  Sterimol/B2: 3.33739  Sterimol/B3: 4.08424
  Sterimol/B4: 4.57911  Sterimol/L: 18.4789 
 
 Surface and Volume Properties
  Accessible surface: 545.72  Positive charged surface: 397.176  Negative charged surface: 148.544  Volume: 265.375
  Hydrophobic surface: 449.424  Hydrophilic surface: 96.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01931517
IBS-ZINC05210194