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PUBCHEM-ZINC03703959

 MMsINC code: MMs03050264
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(CC)c1cc2c(cc1OCC)CCNC2c1cc2c(cc1)cncc2
InChI:   InChI=1/C22H24N2O2/c1-3-25-20-12-16-8-10-24-22(19(16)13-21(20)26-4-2)17-5-6-18-14-23-9-7-15(18)11-17/h5-7,9,11-14,22,24H,3-4,8,10H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.45207  SlogP: 4.36277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108883  Sterimol/B1: 3.58754  Sterimol/B2: 4.29752  Sterimol/B3: 4.98174
  Sterimol/B4: 7.91243  Sterimol/L: 16.5925 
 
 Surface and Volume Properties
  Accessible surface: 626.317  Positive charged surface: 473.048  Negative charged surface: 146.265  Volume: 350.5
  Hydrophobic surface: 531.001  Hydrophilic surface: 95.316
 
 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


MMs03050265
PUBCHEM-ZINC03703959