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NCID-ZINC01662280

 MMsINC code: MMs02299098
Type: Ionized
Formula: C9H23N2+
SMILES:   [NH2+](C(C(CC)CN)CCC)C
InChI:   InChI=1/C9H22N2/c1-4-6-9(11-3)8(5-2)7-10/h8-9,11H,4-7,10H2,1-3H3/p+1/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=8.45659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.297 g/mol  logS: -0.98741  SlogP: 0.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322333  Sterimol/B1: 3.00589  Sterimol/B2: 3.31962  Sterimol/B3: 4.87013
  Sterimol/B4: 6.21521  Sterimol/L: 11.5237 
 
 Surface and Volume Properties
  Accessible surface: 405.588  Positive charged surface: 348.363  Negative charged surface: 57.2248  Volume: 199.25
  Hydrophobic surface: 265.593  Hydrophilic surface: 139.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs02299096
NCID-ZINC01662280