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NCID-ZINC01733959

 MMsINC code: MMs02356340
Type: Neutral
Formula: C11H27N3O+2
SMILES:   O=CN(CC[N+](C)(C)C)CC[N+](C)(C)C
InChI:   InChI=1/C11H27N3O/c1-13(2,3)9-7-12(11-15)8-10-14(4,5)6/h11H,7-10H2,1-6H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.357 g/mol  logS: 0.91158  SlogP: -0.1428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112298  Sterimol/B1: 2.07872  Sterimol/B2: 2.92509  Sterimol/B3: 3.90357
  Sterimol/B4: 6.70699  Sterimol/L: 13.2377 
 
 Surface and Volume Properties
  Accessible surface: 468.067  Positive charged surface: 441.927  Negative charged surface: 26.1401  Volume: 245.25
  Hydrophobic surface: 308.443  Hydrophilic surface: 159.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.