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PUBCHEM-ZINC03738946

 MMsINC code: MMs03065579
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C21H24N2O3/c1-4-26-13-8-9-17-16(12-13)14-10-11-22-19(20(14)23-17)15-6-5-7-18(24-2)21(15)25-3/h5-9,12,19,22-23H,4,10-11H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -3.99832  SlogP: 3.91437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961855  Sterimol/B1: 4.14147  Sterimol/B2: 4.46432  Sterimol/B3: 5.48149
  Sterimol/B4: 7.29916  Sterimol/L: 17.8081 
 
 Surface and Volume Properties
  Accessible surface: 629.002  Positive charged surface: 469.072  Negative charged surface: 153.989  Volume: 348.625
  Hydrophobic surface: 565.571  Hydrophilic surface: 63.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03065580
PUBCHEM-ZINC03738946