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ASINEX-ZINC02352600

MMsINC code: MMs00269935

Type: Ionized
Formula: C15H24N4+2
SMILES:   [nH+]1c2c(n(CC)c1CN1CC[NH+](CC1)C)cccc2
InChI:   InChI=1/C15H22N4/c1-3-19-14-7-5-4-6-13(14)16-15(19)12-18-10-8-17(2)9-11-18/h4-7H,3,8-12H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.385 g/mol  logS: -1.72702  SlogP: 0.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656208  Sterimol/B1: 2.47853  Sterimol/B2: 3.01576  Sterimol/B3: 3.66897
  Sterimol/B4: 8.17418  Sterimol/L: 15.5331 
 
 Surface and Volume Properties
  Accessible surface: 525.94  Positive charged surface: 433.584  Negative charged surface: 92.3557  Volume: 283.375
  Hydrophobic surface: 414.543  Hydrophilic surface: 111.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00269932
ASINEX-ZINC02352600