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PUBCHEM-ZINC05028264

 MMsINC code: MMs03190567
Type: Neutral
Formula: C23H24N4O
SMILES:   O(C)c1cc2nc([nH]c2cc1)/C(=C\c1ccc(N2CCCCC2)cc1C)/C#N
InChI:   InChI=1/C23H24N4O/c1-16-12-19(27-10-4-3-5-11-27)7-6-17(16)13-18(15-24)23-25-21-9-8-20(28-2)14-22(21)26-23/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,25,26)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -5.4765  SlogP: 4.9344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108479  Sterimol/B1: 2.38266  Sterimol/B2: 2.72026  Sterimol/B3: 5.24836
  Sterimol/B4: 11.5271  Sterimol/L: 14.1192 
 
 Surface and Volume Properties
  Accessible surface: 630.961  Positive charged surface: 437.516  Negative charged surface: 193.445  Volume: 372.75
  Hydrophobic surface: 512.773  Hydrophilic surface: 118.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.