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PUBCHEM-ZINC06482725

MMsINC code: MMs03759097

Type: Neutral
Formula: C24H32N2O3
SMILES:   Oc1cc2CCC3C4CC(=O)N(CCN5CCCC5)C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C24H32N2O3/c1-24-9-8-19-18-7-5-17(27)14-16(18)4-6-20(19)21(24)15-22(28)26(23(24)29)13-12-25-10-2-3-11-25/h5,7,14,19-21,27H,2-4,6,8-13,15H2,1H3/t19-,20-,21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.0339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.531 g/mol  logS: -4.48362  SlogP: 3.30917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743534  Sterimol/B1: 2.14462  Sterimol/B2: 3.94513  Sterimol/B3: 5.27599
  Sterimol/B4: 6.54041  Sterimol/L: 19.6302 
 
 Surface and Volume Properties
  Accessible surface: 651.361  Positive charged surface: 471.197  Negative charged surface: 180.164  Volume: 390.25
  Hydrophobic surface: 530.035  Hydrophilic surface: 121.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03759098
PUBCHEM-ZINC06482725