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NCID-ZINC01662280

 MMsINC code: MMs02299097
Type: Tautomer
Formula: C9H24N2+2
SMILES:   [NH2+](C(C(CC)C[NH3+])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+2/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=33.4431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.305 g/mol  logS: -0.96302  SlogP: -0.3836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152  Sterimol/B1: 2.74517  Sterimol/B2: 2.75906  Sterimol/B3: 3.61034
  Sterimol/B4: 6.14206  Sterimol/L: 11.9319 
 
 Surface and Volume Properties
  Accessible surface: 410.914  Positive charged surface: 361.01  Negative charged surface: 49.904  Volume: 201.125
  Hydrophobic surface: 263.683  Hydrophilic surface: 147.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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