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PUBCHEM-ZINC06627843

 MMsINC code: MMs03829506
Type: Neutral
Formula: C22H22N2O
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C(NCC2)c1ncc(cc1)C
InChI:   InChI=1/C22H22N2O/c1-16-7-10-21(24-14-16)22-20-9-8-19(13-18(20)11-12-23-22)25-15-17-5-3-2-4-6-17/h2-10,13-14,22-23H,11-12,15H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.431 g/mol  logS: -3.95068  SlogP: 4.56599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647234  Sterimol/B1: 2.31638  Sterimol/B2: 3.07967  Sterimol/B3: 4.20001
  Sterimol/B4: 9.47967  Sterimol/L: 17.9373 
 
 Surface and Volume Properties
  Accessible surface: 626.039  Positive charged surface: 417.064  Negative charged surface: 208.975  Volume: 339.25
  Hydrophobic surface: 586.686  Hydrophilic surface: 39.353
 
 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


MMs03829507
PUBCHEM-ZINC06627843