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PUBCHEM-ZINC03738942

 MMsINC code: MMs03065571
Type: Neutral
Formula: C20H22N2O2
SMILES:   O(C)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C20H22N2O2/c1-12-7-8-16-15(11-12)13-9-10-21-18(19(13)22-16)14-5-4-6-17(23-2)20(14)24-3/h4-8,11,18,21-22H,9-10H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -4.09465  SlogP: 3.82409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136872  Sterimol/B1: 3.45154  Sterimol/B2: 4.35992  Sterimol/B3: 5.55145
  Sterimol/B4: 7.38069  Sterimol/L: 15.8098 
 
 Surface and Volume Properties
  Accessible surface: 583.127  Positive charged surface: 420.978  Negative charged surface: 156.52  Volume: 323
  Hydrophobic surface: 547.597  Hydrophilic surface: 35.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03065572
PUBCHEM-ZINC03738942