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AURORAFEINCHEMIE-ZINC04039303

 MMsINC code: MMs00463853
Type: Neutral
Formula: C25H42N2O3
SMILES:   O1CCN(CC1)CC(=O)NC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C25H42N2O3/c1-24-9-7-18(28)15-17(24)3-4-19-20-5-6-22(25(20,2)10-8-21(19)24)26-23(29)16-27-11-13-30-14-12-27/h17-22,28H,3-16H2,1-2H3,(H,26,29)/t17-,18-,19-,20+,21-,22+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.622 g/mol  logS: -5.2169  SlogP: 3.207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658616  Sterimol/B1: 3.00435  Sterimol/B2: 4.38136  Sterimol/B3: 5.20934
  Sterimol/B4: 5.25156  Sterimol/L: 20.0697 
 
 Surface and Volume Properties
  Accessible surface: 680.746  Positive charged surface: 553.125  Negative charged surface: 127.621  Volume: 425.5
  Hydrophobic surface: 562.168  Hydrophilic surface: 118.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs00463854
AURORAFEINCHEMIE-ZINC04039303