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IBS-ZINC05298055

 MMsINC code: MMs01937094
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)=50.3243 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: 0.0695978  Sterimol/B1: 2.18527  Sterimol/B2: 2.278  Sterimol/B3: 4.3758
  Sterimol/B4: 6.84685  Sterimol/L: 14.831 
 
 Surface and Volume Properties
  Accessible surface: 489.229  Positive charged surface: 448.698  Negative charged surface: 40.5304  Volume: 259.25
  Hydrophobic surface: 402.436  Hydrophilic surface: 86.793
 
 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:


MMs01937092
IBS-ZINC05298055