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PUBCHEM-ZINC02006646

 MMsINC code: MMs02846630
Type: Neutral
Formula: C21H26N2O2
SMILES:   O(C)c1ccc2c(n(c3cc(OC)ccc23)CCN2CCCC2)c1C
InChI:   InChI=1/C21H26N2O2/c1-15-20(25-3)9-8-18-17-7-6-16(24-2)14-19(17)23(21(15)18)13-12-22-10-4-5-11-22/h6-9,14H,4-5,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.12697  SlogP: 4.48232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593313  Sterimol/B1: 2.3299  Sterimol/B2: 3.80956  Sterimol/B3: 4.22482
  Sterimol/B4: 11.4085  Sterimol/L: 14.3632 
 
 Surface and Volume Properties
  Accessible surface: 607.095  Positive charged surface: 451.724  Negative charged surface: 143.921  Volume: 348.75
  Hydrophobic surface: 590.781  Hydrophilic surface: 16.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02846631
PUBCHEM-ZINC02006646