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PUBCHEM-ZINC01854204

 MMsINC code: MMs02827459
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(C)c1cc2c(cc1OC)CCN(CCc1ccc(N)cc1)C2C
InChI:   InChI=1/C20H26N2O2/c1-14-18-13-20(24-3)19(23-2)12-16(18)9-11-22(14)10-8-15-4-6-17(21)7-5-15/h4-7,12-14H,8-11,21H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.41842  SlogP: 3.54324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376299  Sterimol/B1: 3.15506  Sterimol/B2: 3.32301  Sterimol/B3: 3.64295
  Sterimol/B4: 6.48888  Sterimol/L: 18.8238 
 
 Surface and Volume Properties
  Accessible surface: 610.068  Positive charged surface: 465.178  Negative charged surface: 144.889  Volume: 334.625
  Hydrophobic surface: 512.77  Hydrophilic surface: 97.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02827460
PUBCHEM-ZINC01854204