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PUBCHEM-ZINC05806835

 MMsINC code: MMs03392718
Type: Neutral
Formula: C19H32N2O2
SMILES:   OC=1CC(CC(=O)C=1C(NCCCNC1CCCCC1)=C)(C)C
InChI:   InChI=1/C19H32N2O2/c1-14(18-16(22)12-19(2,3)13-17(18)23)20-10-7-11-21-15-8-5-4-6-9-15/h15,20-22H,1,4-13H2,2-3H3

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Potential Energy
Epot(MMFF94)=55.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.477 g/mol  logS: -3.02484  SlogP: 3.6033  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417491  Sterimol/B1: 2.97495  Sterimol/B2: 3.85547  Sterimol/B3: 3.87293
  Sterimol/B4: 6.09226  Sterimol/L: 19.8124 
 
 Surface and Volume Properties
  Accessible surface: 626.521  Positive charged surface: 459.642  Negative charged surface: 166.879  Volume: 345
  Hydrophobic surface: 473.973  Hydrophilic surface: 152.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03392719
PUBCHEM-ZINC05806835