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NCID-ZINC01695367

 MMsINC code: MMs02326368
Type: Neutral
Formula: C21H21NO2
SMILES:   O(Cc1ccccc1)c1cc(CNCc2ccccc2)c(O)cc1
InChI:   InChI=1/C21H21NO2/c23-21-12-11-20(24-16-18-9-5-2-6-10-18)13-19(21)15-22-14-17-7-3-1-4-8-17/h1-13,22-23H,14-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -4.34961  SlogP: 5.0602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576444  Sterimol/B1: 2.24209  Sterimol/B2: 3.27322  Sterimol/B3: 4.84305
  Sterimol/B4: 7.00458  Sterimol/L: 18.6287 
 
 Surface and Volume Properties
  Accessible surface: 634.402  Positive charged surface: 370.865  Negative charged surface: 263.537  Volume: 330.875
  Hydrophobic surface: 570.424  Hydrophilic surface: 63.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02326369
NCID-ZINC01695367