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PHARMEK-ZINC01876639

 MMsINC code: MMs02623760
Type: Neutral
Formula: C26H19N3
SMILES:   n12C=C(N(c1nc1c3c(ccc12)cccc3)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C26H19N3/c1-18-11-14-21(15-12-18)29-24(20-8-3-2-4-9-20)17-28-23-16-13-19-7-5-6-10-22(19)25(23)27-26(28)29/h2-17H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.459 g/mol  logS: -8.65826  SlogP: 6.60522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322501  Sterimol/B1: 2.16768  Sterimol/B2: 3.58024  Sterimol/B3: 3.66238
  Sterimol/B4: 10.6845  Sterimol/L: 16.9191 
 
 Surface and Volume Properties
  Accessible surface: 639.526  Positive charged surface: 350.338  Negative charged surface: 278.753  Volume: 374.25
  Hydrophobic surface: 614.53  Hydrophilic surface: 24.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.