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CHEMBRIDGE-ZINC02900457

 MMsINC code: MMs00738830
Type: Neutral
Formula: C30H24N3+
SMILES:   [nH+]1c(c([nH]c1-c1c2c(n(c1)C)cccc2)-c1ccccc1)-c1ccc(cc1)-c1
ccccc1
InChI:   InChI=1/C30H23N3/c1-33-20-26(25-14-8-9-15-27(25)33)30-31-28(23-12-6-3-7-13-23)29(32-30)24-18-16-22(17-19-24)21-10-4-2-5-11-21/h2-20H,1H3,(H,31,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.543 g/mol  logS: -10.051  SlogP: 7.3477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368225  Sterimol/B1: 2.16187  Sterimol/B2: 2.83778  Sterimol/B3: 4.25249
  Sterimol/B4: 11.4401  Sterimol/L: 20.7078 
 
 Surface and Volume Properties
  Accessible surface: 753.076  Positive charged surface: 443.995  Negative charged surface: 298.521  Volume: 439.75
  Hydrophobic surface: 697.199  Hydrophilic surface: 55.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00738831
CHEMBRIDGE-ZINC02900457