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NCID-ZINC05460276

 MMsINC code: MMs02463715
Type: Ionized
Formula: C22H25N4O2+
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C\c1nc2c(cccc2)c(NCCC[NH+](C)C)c1
InChI:   InChI=1/C22H24N4O2/c1-25(2)15-5-14-23-22-16-18(24-21-7-4-3-6-20(21)22)11-8-17-9-12-19(13-10-17)26(27)28/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,23,24)/p+1/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -5.03558  SlogP: 3.2599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252273  Sterimol/B1: 2.43981  Sterimol/B2: 2.85432  Sterimol/B3: 4.11487
  Sterimol/B4: 11.2546  Sterimol/L: 20.5412 
 
 Surface and Volume Properties
  Accessible surface: 713.327  Positive charged surface: 450.18  Negative charged surface: 257.171  Volume: 379.375
  Hydrophobic surface: 541.432  Hydrophilic surface: 171.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02463714
NCID-ZINC05460276