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PUBCHEM-ZINC03631739

 MMsINC code: MMs03027803
Type: Neutral
Formula: C21H30N2O3
SMILES:   Oc1cc2c(CCCC23CC(=O)N(CCCCN(CC)CC)C3=O)cc1
InChI:   InChI=1/C21H30N2O3/c1-3-22(4-2)12-5-6-13-23-19(25)15-21(20(23)26)11-7-8-16-9-10-17(24)14-18(16)21/h9-10,14,24H,3-8,11-13,15H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -3.46189  SlogP: 2.84717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867274  Sterimol/B1: 3.17978  Sterimol/B2: 3.77268  Sterimol/B3: 5.75201
  Sterimol/B4: 6.41451  Sterimol/L: 17.7343 
 
 Surface and Volume Properties
  Accessible surface: 647.866  Positive charged surface: 455.15  Negative charged surface: 192.717  Volume: 367.25
  Hydrophobic surface: 497.339  Hydrophilic surface: 150.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03027804
PUBCHEM-ZINC03631739