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NCID-ZINC05763044

 MMsINC code: MMs02496408
Type: Neutral
Formula: C18H22N2O
SMILES:   O(C)c1ccc(cc1)C1C2C(CCCC2)Cc2n[nH]cc12
InChI:   InChI=1/C18H22N2O/c1-21-14-8-6-12(7-9-14)18-15-5-3-2-4-13(15)10-17-16(18)11-19-20-17/h6-9,11,13,15,18H,2-5,10H2,1H3,(H,19,20)/t13-,15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=99.6459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -4.56141  SlogP: 3.91267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13426  Sterimol/B1: 3.63036  Sterimol/B2: 3.8251  Sterimol/B3: 3.93892
  Sterimol/B4: 6.98183  Sterimol/L: 14.3137 
 
 Surface and Volume Properties
  Accessible surface: 499.151  Positive charged surface: 376.129  Negative charged surface: 123.022  Volume: 284.375
  Hydrophobic surface: 410.343  Hydrophilic surface: 88.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.