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CHEMDIV-ZINC03044570

 MMsINC code: MMs00907317
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(NCCCN1CCCCC1)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C23H26N4O/c28-23(25-11-6-16-27-14-4-1-5-15-27)20-17-22(18-9-12-24-13-10-18)26-21-8-3-2-7-19(20)21/h2-3,7-10,12-13,17H,1,4-6,11,14-16H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -4.1104  SlogP: 3.9026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01713  Sterimol/B1: 2.564  Sterimol/B2: 3.08474  Sterimol/B3: 3.35637
  Sterimol/B4: 10.8944  Sterimol/L: 18.1818 
 
 Surface and Volume Properties
  Accessible surface: 683.649  Positive charged surface: 489.725  Negative charged surface: 182.853  Volume: 379
  Hydrophobic surface: 614.405  Hydrophilic surface: 69.244
 
 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: 1
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Ions/Tautomers related molecules


MMs00907318
CHEMDIV-ZINC03044570