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CHEMDIV-ZINC01566272

 MMsINC code: MMs00867357
Type: Neutral
Formula: C34H22N4
SMILES:   n1c2c(nc(c1-c1ccc(cc1)-c1nc3c(nc1-c1ccccc1)cccc3)-c1ccccc1)c
ccc2
InChI:   InChI=1/C34H22N4/c1-3-11-23(12-4-1)31-33(37-29-17-9-7-15-27(29)35-31)25-19-21-26(22-20-25)34-32(24-13-5-2-6-14-24)36-28-16-8-10-18-30(28)38-34/h1-22H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.578 g/mol  logS: -9.564  SlogP: 8.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199201  Sterimol/B1: 2.14672  Sterimol/B2: 3.04473  Sterimol/B3: 7.21136
  Sterimol/B4: 9.16981  Sterimol/L: 20.4168 
 
 Surface and Volume Properties
  Accessible surface: 769.323  Positive charged surface: 443.795  Negative charged surface: 319.856  Volume: 475.125
  Hydrophobic surface: 697.87  Hydrophilic surface: 71.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.