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NCID-ZINC01639358

 MMsINC code: MMs02281628
Type: Ionized
Formula: C10H23N4O+
SMILES:   ONC(NCC[NH+]1CCCCCCC1)=N
InChI:   InChI=1/C10H22N4O/c11-10(13-15)12-6-9-14-7-4-2-1-3-5-8-14/h15H,1-9H2,(H3,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.321 g/mol  logS: -1.05911  SlogP: -0.66143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689672  Sterimol/B1: 2.9798  Sterimol/B2: 3.21184  Sterimol/B3: 3.54157
  Sterimol/B4: 4.9601  Sterimol/L: 14.7779 
 
 Surface and Volume Properties
  Accessible surface: 451.208  Positive charged surface: 352.977  Negative charged surface: 98.2301  Volume: 227.125
  Hydrophobic surface: 279.526  Hydrophilic surface: 171.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02281627
NCID-ZINC01639358