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PUBCHEM-ZINC05706316

 MMsINC code: MMs03354824
Type: Neutral
Formula: C27H23N4O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[n+]1c2c([nH]c1-c1cccnc1)cccc2
InChI:   InChI=1/C27H22N4O/c32-20(17-30-24-12-4-1-9-21(24)22-10-2-5-13-25(22)30)18-31-26-14-6-3-11-23(26)29-27(31)19-8-7-15-28-16-19/h1-16,20,32H,17-18H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.508 g/mol  logS: -6.72411  SlogP: 5.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10625  Sterimol/B1: 2.69257  Sterimol/B2: 4.66401  Sterimol/B3: 4.80797
  Sterimol/B4: 8.88256  Sterimol/L: 14.914 
 
 Surface and Volume Properties
  Accessible surface: 657.138  Positive charged surface: 395.967  Negative charged surface: 250.026  Volume: 414.125
  Hydrophobic surface: 579.705  Hydrophilic surface: 77.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.