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PUBCHEM-ZINC05650144

 MMsINC code: MMs03336336
Type: Neutral
Formula: C25H23N4O2+
SMILES:   Oc1ccccc1\C=N\NC(=O)CC[n+]1c[nH]c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H22N4O2/c30-22-14-8-7-13-21(22)17-27-28-23(31)15-16-29-18-26-24(19-9-3-1-4-10-19)25(29)20-11-5-2-6-12-20/h1-14,17-18H,15-16H2,(H2,27,28,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.485 g/mol  logS: -6.34876  SlogP: 4.1486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637239  Sterimol/B1: 3.27609  Sterimol/B2: 4.89844  Sterimol/B3: 5.2446
  Sterimol/B4: 5.9643  Sterimol/L: 21.6799 
 
 Surface and Volume Properties
  Accessible surface: 719.697  Positive charged surface: 470.871  Negative charged surface: 248.826  Volume: 407.25
  Hydrophobic surface: 553.062  Hydrophilic surface: 166.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.