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PUBCHEM-ZINC03738943

 MMsINC code: MMs03065573
Type: Neutral
Formula: C20H22N2O3
SMILES:   O(C)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C20H22N2O3/c1-23-12-7-8-16-15(11-12)13-9-10-21-18(19(13)22-16)14-5-4-6-17(24-2)20(14)25-3/h4-8,11,18,21-22H,9-10H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -3.67111  SlogP: 3.52427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684194  Sterimol/B1: 3.208  Sterimol/B2: 3.65197  Sterimol/B3: 3.91285
  Sterimol/B4: 6.8821  Sterimol/L: 18.4693 
 
 Surface and Volume Properties
  Accessible surface: 591.584  Positive charged surface: 460.016  Negative charged surface: 125.324  Volume: 329.125
  Hydrophobic surface: 535.131  Hydrophilic surface: 56.453
 
 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


MMs03065574
PUBCHEM-ZINC03738943