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CHEMBLOCK-ZINC01430730

 MMsINC code: MMs00523699
Type: Neutral
Formula: C16H20N2O
SMILES:   OC1CC(Cc2n(nc(c12)C)-c1ccccc1)(C)C
InChI:   InChI=1/C16H20N2O/c1-11-15-13(9-16(2,3)10-14(15)19)18(17-11)12-7-5-4-6-8-12/h4-8,14,19H,9-10H2,1-3H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=82.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -3.39397  SlogP: 3.28199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11998  Sterimol/B1: 2.2592  Sterimol/B2: 3.09057  Sterimol/B3: 3.85321
  Sterimol/B4: 8.85566  Sterimol/L: 12.5614 
 
 Surface and Volume Properties
  Accessible surface: 479.036  Positive charged surface: 297.136  Negative charged surface: 181.899  Volume: 264.125
  Hydrophobic surface: 396.109  Hydrophilic surface: 82.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.