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NCID-ZINC01657778

 MMsINC code: MMs02295847
Type: Tautomer
Formula: C11H28N3+3
SMILES:   [NH+](CCC[NH2+]C)(CC[NH+]1CCCC1)C
InChI:   InChI=1/C11H25N3/c1-12-6-5-7-13(2)10-11-14-8-3-4-9-14/h12H,3-11H2,1-2H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.366 g/mol  logS: 0.16576  SlogP: -3.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439653  Sterimol/B1: 3.04634  Sterimol/B2: 3.17716  Sterimol/B3: 3.21457
  Sterimol/B4: 5.30383  Sterimol/L: 16.8456 
 
 Surface and Volume Properties
  Accessible surface: 496.966  Positive charged surface: 475.796  Negative charged surface: 21.1704  Volume: 245.625
  Hydrophobic surface: 370.61  Hydrophilic surface: 126.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs02295846
NCID-ZINC01657778