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COMGENEX-ZINC06688853

 MMsINC code: MMs01183888
Type: Neutral
Formula: C22H23N3O2
SMILES:   O1CCCC1C(=O)N(Cc1ccc(cc1)-c1ccccc1)Cc1[nH]cnc1
InChI:   InChI=1/C22H23N3O2/c26-22(21-7-4-12-27-21)25(15-20-13-23-16-24-20)14-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-11,13,16,21H,4,7,12,14-15H2,(H,23,24)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.07146  SlogP: 4.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545136  Sterimol/B1: 2.55021  Sterimol/B2: 4.50524  Sterimol/B3: 5.21281
  Sterimol/B4: 6.97813  Sterimol/L: 17.6686 
 
 Surface and Volume Properties
  Accessible surface: 616.105  Positive charged surface: 397.35  Negative charged surface: 208.398  Volume: 357.125
  Hydrophobic surface: 527.324  Hydrophilic surface: 88.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.