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CHEMBRIDGE-ZINC04700377

 MMsINC code: MMs00777823
Type: Neutral
Formula: C21H21NO2
SMILES:   O(c1cc(ccc1)CNCc1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C21H21NO2/c1-23-19-12-10-17(11-13-19)15-22-16-18-6-5-9-21(14-18)24-20-7-3-2-4-8-20/h2-14,22H,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -4.72637  SlogP: 5.3101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619861  Sterimol/B1: 2.83784  Sterimol/B2: 3.6911  Sterimol/B3: 4.8617
  Sterimol/B4: 6.811  Sterimol/L: 19.3874 
 
 Surface and Volume Properties
  Accessible surface: 622.05  Positive charged surface: 405.002  Negative charged surface: 217.049  Volume: 331.25
  Hydrophobic surface: 586.924  Hydrophilic surface: 35.126
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00777824
CHEMBRIDGE-ZINC04700377