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PUBCHEM-ZINC06246853

 MMsINC code: MMs03636540
Type: Neutral
Formula: C21H22N2O2
SMILES:   O(CC)c1cc2c(cc1OC)CCNC2c1c2c(ncc1)cccc2
InChI:   InChI=1/C21H22N2O2/c1-3-25-20-13-17-14(12-19(20)24-2)8-10-23-21(17)16-9-11-22-18-7-5-4-6-15(16)18/h4-7,9,11-13,21,23H,3,8,10H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -4.09366  SlogP: 3.97267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16473  Sterimol/B1: 2.09248  Sterimol/B2: 4.50171  Sterimol/B3: 4.53507
  Sterimol/B4: 10.1961  Sterimol/L: 13.804 
 
 Surface and Volume Properties
  Accessible surface: 580.627  Positive charged surface: 425.781  Negative charged surface: 151.558  Volume: 330
  Hydrophobic surface: 507.953  Hydrophilic surface: 72.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03636541
PUBCHEM-ZINC06246853