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IBS-ZINC02449681

 MMsINC code: MMs01868050
Type: Neutral
Formula: C22H25N3O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(C(=O)c1c2c([nH]c1C)cc(cc2)C)C
InChI:   InChI=1/C22H25N3O3/c1-14-6-7-17-18(13-14)23-15(2)20(17)21(26)16(3)24-8-10-25(11-9-24)22(27)19-5-4-12-28-19/h4-7,12-13,16,23H,8-11H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.72699  SlogP: 3.40694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449343  Sterimol/B1: 2.95049  Sterimol/B2: 3.97749  Sterimol/B3: 4.37575
  Sterimol/B4: 5.08257  Sterimol/L: 19.6081 
 
 Surface and Volume Properties
  Accessible surface: 654.572  Positive charged surface: 400.779  Negative charged surface: 249.511  Volume: 372.5
  Hydrophobic surface: 549.198  Hydrophilic surface: 105.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01868051
IBS-ZINC02449681