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ENAMINE-ZINC03194209

 MMsINC code: MMs01302341
Type: Neutral
Formula: C22H25N3O
SMILES:   O=C(NCCN(CC)CC)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C22H25N3O/c1-3-25(4-2)15-14-23-22(26)19-16-21(17-10-6-5-7-11-17)24-20-13-9-8-12-18(19)20/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -5.06704  SlogP: 3.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320172  Sterimol/B1: 2.24635  Sterimol/B2: 4.9338  Sterimol/B3: 5.08346
  Sterimol/B4: 9.04449  Sterimol/L: 16.7241 
 
 Surface and Volume Properties
  Accessible surface: 665.225  Positive charged surface: 413.488  Negative charged surface: 240.254  Volume: 360.5
  Hydrophobic surface: 562.747  Hydrophilic surface: 102.478
 
 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


MMs01302342
ENAMINE-ZINC03194209