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TIMTEC-ZINC05223909

 MMsINC code: MMs03947978
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)=68.2772 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: 0.0810792  Sterimol/B1: 3.68301  Sterimol/B2: 4.02624  Sterimol/B3: 4.11071
  Sterimol/B4: 5.45531  Sterimol/L: 15.9096 
 
 Surface and Volume Properties
  Accessible surface: 554.011  Positive charged surface: 392.992  Negative charged surface: 155.175  Volume: 323.75
  Hydrophobic surface: 421.091  Hydrophilic surface: 132.92
 
 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.