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PUBCHEM-ZINC01995941

 MMsINC code: MMs02839101
Type: Neutral
Formula: C15H22N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)C(CNC1CCCC1)C
InChI:   InChI=1/C15H22N2O2/c1-11(10-17-14-4-2-3-5-14)19-15(18)12-6-8-13(16)9-7-12/h6-9,11,14,17H,2-5,10,16H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=55.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.53756  SlogP: 2.3463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068214  Sterimol/B1: 2.15495  Sterimol/B2: 2.60571  Sterimol/B3: 4.2634
  Sterimol/B4: 8.03929  Sterimol/L: 15.8075 
 
 Surface and Volume Properties
  Accessible surface: 547.331  Positive charged surface: 386.643  Negative charged surface: 160.688  Volume: 274.875
  Hydrophobic surface: 427.479  Hydrophilic surface: 119.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02839102
PUBCHEM-ZINC01995941