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PUBCHEM-ZINC05942277

 MMsINC code: MMs03454549
Type: Neutral
Formula: C16H19N3O
SMILES:   O=C(NCCCn1ccnc1)C1CC1c1ccccc1
InChI:   InChI=1/C16H19N3O/c20-16(18-7-4-9-19-10-8-17-12-19)15-11-14(15)13-5-2-1-3-6-13/h1-3,5-6,8,10,12,14-15H,4,7,9,11H2,(H,18,20)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=36.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -2.06847  SlogP: 2.4595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593413  Sterimol/B1: 2.56565  Sterimol/B2: 3.59428  Sterimol/B3: 3.68604
  Sterimol/B4: 5.43034  Sterimol/L: 18.1407 
 
 Surface and Volume Properties
  Accessible surface: 559.724  Positive charged surface: 376.891  Negative charged surface: 182.833  Volume: 279.75
  Hydrophobic surface: 455.816  Hydrophilic surface: 103.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.