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CHEMDIV-ZINC06837946

 MMsINC code: MMs01045243
Type: Neutral
Formula: C22H25N3O2
SMILES:   o1nc(c2c1cccc2)CC(=O)Nc1ccc(cc1)CN1CCC(CC1)C
InChI:   InChI=1/C22H25N3O2/c1-16-10-12-25(13-11-16)15-17-6-8-18(9-7-17)23-22(26)14-20-19-4-2-3-5-21(19)27-24-20/h2-9,16H,10-15H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.20311  SlogP: 4.50727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517936  Sterimol/B1: 3.18056  Sterimol/B2: 3.29302  Sterimol/B3: 4.97621
  Sterimol/B4: 5.16939  Sterimol/L: 20.7752 
 
 Surface and Volume Properties
  Accessible surface: 655.165  Positive charged surface: 436.984  Negative charged surface: 214.55  Volume: 363.5
  Hydrophobic surface: 565.742  Hydrophilic surface: 89.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01045244
CHEMDIV-ZINC06837946