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PUBCHEM-ZINC04100412

 MMsINC code: MMs03091547
Type: Neutral
Formula: C20H24N2O3
SMILES:   OC1C2C(CCCC2C(O)=O)CN2C1c1[nH]c3c(c1CC2)cccc3
InChI:   InChI=1/C20H24N2O3/c23-19-16-11(4-3-6-14(16)20(24)25)10-22-9-8-13-12-5-1-2-7-15(12)21-17(13)18(19)22/h1-2,5,7,11,14,16,18-19,21,23H,3-4,6,8-10H2,(H,24,25)/t11-,14-,16+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=434.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -2.8019  SlogP: 2.65417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924823  Sterimol/B1: 3.66133  Sterimol/B2: 4.22258  Sterimol/B3: 4.46082
  Sterimol/B4: 4.78133  Sterimol/L: 15.5634 
 
 Surface and Volume Properties
  Accessible surface: 524.414  Positive charged surface: 381.617  Negative charged surface: 137.272  Volume: 315.25
  Hydrophobic surface: 430.668  Hydrophilic surface: 93.746
 
 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.