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PUBCHEM-ZINC04102169

 MMsINC code: MMs03091670
Type: Neutral
Formula: C21H22N2O3
SMILES:   O1C=C(C2C(=CN3C(C2)c2[nH]c4c(c2CC3)cccc4)C1C)C(OC)=O
InChI:   InChI=1/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -3.45951  SlogP: 3.54197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797512  Sterimol/B1: 2.91073  Sterimol/B2: 2.93736  Sterimol/B3: 3.96846
  Sterimol/B4: 8.68096  Sterimol/L: 15.6207 
 
 Surface and Volume Properties
  Accessible surface: 581.194  Positive charged surface: 401.087  Negative charged surface: 174.801  Volume: 335.875
  Hydrophobic surface: 486.9  Hydrophilic surface: 94.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.