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NCID-ZINC01657776

 MMsINC code: MMs02295845
Type: Ionized
Formula: C11H27N3+2
SMILES:   [NH+](CCC[NH+]1CCCC1)(CCNC)C
InChI:   InChI=1/C11H25N3/c1-12-6-11-13(2)7-5-10-14-8-3-4-9-14/h12H,3-11H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.358 g/mol  logS: 0.14137  SlogP: -2.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447753  Sterimol/B1: 2.55297  Sterimol/B2: 3.25426  Sterimol/B3: 3.86561
  Sterimol/B4: 4.24316  Sterimol/L: 16.8954 
 
 Surface and Volume Properties
  Accessible surface: 493.875  Positive charged surface: 465.3  Negative charged surface: 28.5744  Volume: 242.625
  Hydrophobic surface: 405.291  Hydrophilic surface: 88.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02295843
NCID-ZINC01657776