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NCID-ZINC04727037

 MMsINC code: MMs02398798
Type: Neutral
Formula: C20H34N+
SMILES:   [NH3+]CC1(C2CC=C3C(CCC(=C3)C(C)C)C2(CCC1)C)C
InChI:   InChI=1/C20H33N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18H,5-6,8-11,13,21H2,1-4H3/p+1/t17-,18-,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=64.8484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.499 g/mol  logS: -5.55363  SlogP: 4.3635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102659  Sterimol/B1: 2.95631  Sterimol/B2: 4.03614  Sterimol/B3: 4.58566
  Sterimol/B4: 4.94249  Sterimol/L: 15.7242 
 
 Surface and Volume Properties
  Accessible surface: 537.862  Positive charged surface: 433.024  Negative charged surface: 104.838  Volume: 331.25
  Hydrophobic surface: 403.195  Hydrophilic surface: 134.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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


MMs02398799
NCID-ZINC04727037