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PUBCHEM-ZINC03736277

 MMsINC code: MMs03063767
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C)c1ccc(OC)cc1C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C21H24N2O3/c1-4-26-14-5-7-18-16(12-14)15-9-10-22-20(21(15)23-18)17-11-13(24-2)6-8-19(17)25-3/h5-8,11-12,20,22-23H,4,9-10H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3834 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: 0.145991  Sterimol/B1: 4.16728  Sterimol/B2: 4.42393  Sterimol/B3: 6.20281
  Sterimol/B4: 6.59  Sterimol/L: 17.8681 
 
 Surface and Volume Properties
  Accessible surface: 625.855  Positive charged surface: 475.806  Negative charged surface: 144.514  Volume: 347.625
  Hydrophobic surface: 557.831  Hydrophilic surface: 68.024
 
 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


MMs03063768
PUBCHEM-ZINC03736277