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PUBCHEM-ZINC04982175

 MMsINC code: MMs03187709
Type: Neutral
Formula: C27H17N3
SMILES:   n1c2c(c3c(cc2)cccc3)c(cc1-c1ccncc1)-c1nc2c(cc1)cccc2
InChI:   InChI=1/C27H17N3/c1-3-7-21-18(5-1)9-12-25-27(21)22(17-26(30-25)20-13-15-28-16-14-20)24-11-10-19-6-2-4-8-23(19)29-24/h1-17H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.454 g/mol  logS: -7.97206  SlogP: 6.6652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751957  Sterimol/B1: 3.0838  Sterimol/B2: 4.17437  Sterimol/B3: 4.3424
  Sterimol/B4: 9.57112  Sterimol/L: 16.6338 
 
 Surface and Volume Properties
  Accessible surface: 626.533  Positive charged surface: 358.819  Negative charged surface: 243.822  Volume: 373.625
  Hydrophobic surface: 579.48  Hydrophilic surface: 47.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.