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CHEMBRIDGE-ZINC02498283

 MMsINC code: MMs00711712
Type: Neutral
Formula: C16H30N2
SMILES:   N1(CCN(CC1)C\C=C(/CCC=C(C)C)\C)CC
InChI:   InChI=1/C16H30N2/c1-5-17-11-13-18(14-12-17)10-9-16(4)8-6-7-15(2)3/h7,9H,5-6,8,10-14H2,1-4H3/b16-9-

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Potential Energy
Epot(MMFF94)=73.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -2.87326  SlogP: 3.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399089  Sterimol/B1: 2.85565  Sterimol/B2: 3.54791  Sterimol/B3: 4.25618
  Sterimol/B4: 5.4658  Sterimol/L: 17.6914 
 
 Surface and Volume Properties
  Accessible surface: 568.714  Positive charged surface: 445.894  Negative charged surface: 122.82  Volume: 297.5
  Hydrophobic surface: 515.707  Hydrophilic surface: 53.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00711713
CHEMBRIDGE-ZINC02498283