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CHEMDIV-ZINC06917879

 MMsINC code: MMs01062064
Type: Neutral
Formula: C27H26N4O
SMILES:   O=C(NCCN1CCCC1)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C27H26N4O/c32-27(28-15-18-31-16-7-8-17-31)22-13-14-23-24(19-22)30-26(21-11-5-2-6-12-21)25(29-23)20-9-3-1-4-10-20/h1-6,9-14,19H,7-8,15-18H2,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.532 g/mol  logS: -6.07084  SlogP: 4.7894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156748  Sterimol/B1: 3.0818  Sterimol/B2: 3.22731  Sterimol/B3: 3.45147
  Sterimol/B4: 8.61862  Sterimol/L: 21.7572 
 
 Surface and Volume Properties
  Accessible surface: 733.089  Positive charged surface: 478.063  Negative charged surface: 249.768  Volume: 420.375
  Hydrophobic surface: 650.568  Hydrophilic surface: 82.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01062065
CHEMDIV-ZINC06917879