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ASINEX-ZINC04384593

 MMsINC code: MMs00329345
Type: Neutral
Formula: C16H19N3O
SMILES:   o1cccc1CNc1cc2ncn(c2cc1)C(C)(C)C
InChI:   InChI=1/C16H19N3O/c1-16(2,3)19-11-18-14-9-12(6-7-15(14)19)17-10-13-5-4-8-20-13/h4-9,11,17H,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=60.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -3.99615  SlogP: 4.5743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473049  Sterimol/B1: 3.57381  Sterimol/B2: 3.67245  Sterimol/B3: 3.85754
  Sterimol/B4: 3.94604  Sterimol/L: 16.9488 
 
 Surface and Volume Properties
  Accessible surface: 521.757  Positive charged surface: 315.81  Negative charged surface: 205.947  Volume: 275.5
  Hydrophobic surface: 405.658  Hydrophilic surface: 116.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.