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PUBCHEM-ZINC01101487

 MMsINC code: MMs02770296
Type: Neutral
Formula: C22H25N3O
SMILES:   O=C(NN=C1CCCC1)c1ccc(cc1)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C22H25N3O/c26-22(24-23-21-7-3-4-8-21)19-11-9-17(10-12-19)15-25-14-13-18-5-1-2-6-20(18)16-25/h1-2,5-6,9-12H,3-4,7-8,13-16H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -4.20849  SlogP: 4.43747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460764  Sterimol/B1: 2.82612  Sterimol/B2: 2.86818  Sterimol/B3: 4.5295
  Sterimol/B4: 8.09696  Sterimol/L: 18.538 
 
 Surface and Volume Properties
  Accessible surface: 664.445  Positive charged surface: 435.52  Negative charged surface: 228.925  Volume: 357.125
  Hydrophobic surface: 586.842  Hydrophilic surface: 77.603
 
 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


MMs02770297
PUBCHEM-ZINC01101487