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IBS-ZINC05298051

 MMsINC code: MMs01937088
Type: Ionized
Formula: C12H29N3+2
SMILES:   [NH2+](CCN(C)C)C1CC([NH+](CC1C)C)C
InChI:   InChI=1/C12H27N3/c1-10-9-15(5)11(2)8-12(10)13-6-7-14(3)4/h10-13H,6-9H2,1-5H3/p+2/t10-,11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.385 g/mol  logS: -0.18584  SlogP: -1.577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947364  Sterimol/B1: 2.30252  Sterimol/B2: 2.57289  Sterimol/B3: 4.32794
  Sterimol/B4: 6.89955  Sterimol/L: 14.6953 
 
 Surface and Volume Properties
  Accessible surface: 489.712  Positive charged surface: 448.686  Negative charged surface: 41.0262  Volume: 259
  Hydrophobic surface: 403.704  Hydrophilic surface: 86.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs01937086
IBS-ZINC05298051