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APOLLO-ZINC00299474

 MMsINC code: MMs00048669
Type: Tautomer
Formula: C11H24N2+2
SMILES:   [NH2+]1CCC([NH+]2CCC(CC2)C)CC1
InChI:   InChI=1/C11H22N2/c1-10-4-8-13(9-5-10)11-2-6-12-7-3-11/h10-12H,2-9H2,1H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -1.02834  SlogP: -0.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750277  Sterimol/B1: 2.58021  Sterimol/B2: 3.26236  Sterimol/B3: 3.64518
  Sterimol/B4: 3.64832  Sterimol/L: 13.0091 
 
 Surface and Volume Properties
  Accessible surface: 415.303  Positive charged surface: 380.228  Negative charged surface: 35.0749  Volume: 215.625
  Hydrophobic surface: 326.813  Hydrophilic surface: 88.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00048668
APOLLO-ZINC00299474