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PUBCHEM-ZINC05905174

 MMsINC code: MMs03438000
Type: Neutral
Formula: C27H25N4O+
SMILES:   OCC[n+]1cnc2n(Cc3ccccc3)c(c(c2c1N)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C27H24N4O/c28-26-24-23(21-12-6-2-7-13-21)25(22-14-8-3-9-15-22)31(18-20-10-4-1-5-11-20)27(24)29-19-30(26)16-17-32/h1-15,19,28,32H,16-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.524 g/mol  logS: -7.99739  SlogP: 4.8134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169346  Sterimol/B1: 2.34149  Sterimol/B2: 2.55194  Sterimol/B3: 5.94512
  Sterimol/B4: 12.1045  Sterimol/L: 16.0676 
 
 Surface and Volume Properties
  Accessible surface: 684.751  Positive charged surface: 453.239  Negative charged surface: 227.007  Volume: 422.125
  Hydrophobic surface: 563.102  Hydrophilic surface: 121.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs03438001
PUBCHEM-ZINC05905174