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PUBCHEM-ZINC05769937

 MMsINC code: MMs03381382
Type: Neutral
Formula: C25H23N4O2+
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)CC[n+]1c[nH]c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H22N4O2/c30-22-13-11-19(12-14-22)17-27-28-23(31)15-16-29-18-26-24(20-7-3-1-4-8-20)25(29)21-9-5-2-6-10-21/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)=109.942 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: 0.0574582  Sterimol/B1: 3.18615  Sterimol/B2: 4.89041  Sterimol/B3: 5.24898
  Sterimol/B4: 5.91136  Sterimol/L: 22.2279 
 
 Surface and Volume Properties
  Accessible surface: 729.121  Positive charged surface: 470.792  Negative charged surface: 258.329  Volume: 406.375
  Hydrophobic surface: 539.387  Hydrophilic surface: 189.734
 
 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.