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PUBCHEM-ZINC03947439

 MMsINC code: MMs03084974
Type: Neutral
Formula: C20H24N2O3
SMILES:   OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C1C(O)=O
InChI:   InChI=1/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14+,16+,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -2.48845  SlogP: 2.65417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12946  Sterimol/B1: 3.53383  Sterimol/B2: 4.35129  Sterimol/B3: 4.8381
  Sterimol/B4: 5.90063  Sterimol/L: 14.2739 
 
 Surface and Volume Properties
  Accessible surface: 549.982  Positive charged surface: 396.049  Negative charged surface: 148.089  Volume: 323.875
  Hydrophobic surface: 418.154  Hydrophilic surface: 131.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.