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PUBCHEM-ZINC06381947

 MMsINC code: MMs03696494
Type: Ionized
Formula: C11H22N5+
SMILES:   [NH+](CCCNc1nc(ncc1)N)(CC)CC
InChI:   InChI=1/C11H21N5/c1-3-16(4-2)9-5-7-13-10-6-8-14-11(12)15-10/h6,8H,3-5,7,9H2,1-2H3,(H3,12,13,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-23.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.332 g/mol  logS: -1.44777  SlogP: -0.2145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694384  Sterimol/B1: 2.20308  Sterimol/B2: 2.2866  Sterimol/B3: 4.85047
  Sterimol/B4: 6.10164  Sterimol/L: 15.2512 
 
 Surface and Volume Properties
  Accessible surface: 503.781  Positive charged surface: 408.383  Negative charged surface: 95.398  Volume: 244.25
  Hydrophobic surface: 304.205  Hydrophilic surface: 199.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03696493
PUBCHEM-ZINC06381947