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PUBCHEM-ZINC06256145

 MMsINC code: MMs03641602
Type: Neutral
Formula: C27H22N3+
SMILES:   [n+]1-2cc(n(c1CCc1c-2c2ncccc2cc1)-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C27H22N3/c1-19-9-14-23(15-10-19)30-24(20-6-3-2-4-7-20)18-29-25(30)16-13-22-12-11-21-8-5-17-28-26(21)27(22)29/h2-12,14-15,17-18H,13,16H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.494 g/mol  logS: -6.90881  SlogP: 5.37616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404488  Sterimol/B1: 3.307  Sterimol/B2: 3.35408  Sterimol/B3: 3.65301
  Sterimol/B4: 9.25731  Sterimol/L: 16.9317 
 
 Surface and Volume Properties
  Accessible surface: 644.267  Positive charged surface: 411.972  Negative charged surface: 227.331  Volume: 387.5
  Hydrophobic surface: 607.721  Hydrophilic surface: 36.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.