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PUBCHEM-ZINC03736349

 MMsINC code: MMs03063849
Type: Neutral
Formula: C23H22N2O
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H22N2O/c1-2-26-16-10-11-21-20(14-16)19-12-13-24-22(23(19)25-21)18-9-5-7-15-6-3-4-8-17(15)18/h3-11,14,22,24-25H,2,12-13H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.442 g/mol  logS: -5.77544  SlogP: 5.05037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883772  Sterimol/B1: 4.20658  Sterimol/B2: 4.68558  Sterimol/B3: 4.70126
  Sterimol/B4: 6.88635  Sterimol/L: 16.6241 
 
 Surface and Volume Properties
  Accessible surface: 604.146  Positive charged surface: 392.274  Negative charged surface: 199.508  Volume: 343.875
  Hydrophobic surface: 548.18  Hydrophilic surface: 55.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03063850
PUBCHEM-ZINC03736349