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PUBCHEM-ZINC00387801

 MMsINC code: MMs02670944
Type: Neutral
Formula: C15H20N2O
SMILES:   o1cccc1-c1n[nH]c2c1C(CCC2C(C)C)C
InChI:   InChI=1/C15H20N2O/c1-9(2)11-7-6-10(3)13-14(11)16-17-15(13)12-5-4-8-18-12/h4-5,8-11H,6-7H2,1-3H3,(H,16,17)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=56.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -4.61979  SlogP: 4.3066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114309  Sterimol/B1: 2.5709  Sterimol/B2: 2.85078  Sterimol/B3: 4.58552
  Sterimol/B4: 6.19172  Sterimol/L: 14.3652 
 
 Surface and Volume Properties
  Accessible surface: 459.027  Positive charged surface: 294.698  Negative charged surface: 164.329  Volume: 254.5
  Hydrophobic surface: 349.734  Hydrophilic surface: 109.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.