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PUBCHEM-ZINC05157697

 MMsINC code: MMs03214090
Type: Ionized
Formula: C19H36N+
SMILES:   [NH2+]1C(CCC1CCCCC=C)CCCCCCCC=C
InChI:   InChI=1/C19H35N/c1-3-5-7-9-10-11-13-15-19-17-16-18(20-19)14-12-8-6-4-2/h3-4,18-20H,1-2,5-17H2/p+1/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=19.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.504 g/mol  logS: -5.90565  SlogP: 4.7439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342534  Sterimol/B1: 2.80574  Sterimol/B2: 3.5786  Sterimol/B3: 4.44709
  Sterimol/B4: 8.18184  Sterimol/L: 20.2695 
 
 Surface and Volume Properties
  Accessible surface: 679.93  Positive charged surface: 523.736  Negative charged surface: 156.194  Volume: 344.75
  Hydrophobic surface: 563.454  Hydrophilic surface: 116.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03214089
PUBCHEM-ZINC05157697