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APOLLO-ZINC02556738

 MMsINC code: MMs00053426
Type: Ionized
Formula: C12H29N3+2
SMILES:   [NH2+]1CCN(CC1)CC[NH+](CCC)CCC
InChI:   InChI=1/C12H27N3/c1-3-7-14(8-4-2)11-12-15-9-5-13-6-10-15/h13H,3-12H2,1-2H3/p+2

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Potential Energy
Epot(MMFF94)=62.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.385 g/mol  logS: -0.31128  SlogP: -1.4297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10608  Sterimol/B1: 2.3228  Sterimol/B2: 3.7047  Sterimol/B3: 3.73191
  Sterimol/B4: 8.78962  Sterimol/L: 13.5764 
 
 Surface and Volume Properties
  Accessible surface: 514.014  Positive charged surface: 456.621  Negative charged surface: 57.3937  Volume: 260.875
  Hydrophobic surface: 399.657  Hydrophilic surface: 114.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00053424
APOLLO-ZINC02556738