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COMGENEX-ZINC06687618

 MMsINC code: MMs01181969
Type: Neutral
Formula: C22H24N4O
SMILES:   O=C(N(Cc1[nH]cnc1)C1CCC(CC1)c1ccccc1)c1cccnc1
InChI:   InChI=1/C22H24N4O/c27-22(19-7-4-12-23-13-19)26(15-20-14-24-16-25-20)21-10-8-18(9-11-21)17-5-2-1-3-6-17/h1-7,12-14,16,18,21H,8-11,15H2,(H,24,25)/t18-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=326.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -3.66522  SlogP: 4.4399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807352  Sterimol/B1: 3.31689  Sterimol/B2: 4.14586  Sterimol/B3: 4.60839
  Sterimol/B4: 8.45394  Sterimol/L: 15.8384 
 
 Surface and Volume Properties
  Accessible surface: 605.638  Positive charged surface: 419.781  Negative charged surface: 185.857  Volume: 355
  Hydrophobic surface: 532.585  Hydrophilic surface: 73.053
 
 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.