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IBS-ZINC05100068

 MMsINC code: MMs01922488
Type: Neutral
Formula: C22H23N3O
SMILES:   O=C(Nc1ccc(N2CCN(CC2)C)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H23N3O/c1-24-12-14-25(15-13-24)21-10-8-20(9-11-21)23-22(26)19-7-6-17-4-2-3-5-18(17)16-19/h2-11,16H,12-15H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -5.20689  SlogP: 3.8439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192943  Sterimol/B1: 2.95029  Sterimol/B2: 3.39783  Sterimol/B3: 3.63181
  Sterimol/B4: 5.2815  Sterimol/L: 21.2156 
 
 Surface and Volume Properties
  Accessible surface: 622.234  Positive charged surface: 420.626  Negative charged surface: 193.514  Volume: 348.625
  Hydrophobic surface: 567.769  Hydrophilic surface: 54.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01922489
IBS-ZINC05100068