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FDA-ZINC03830840

 MMsINC code: MMs01726748
Type: Neutral
Formula: C23H36N2O2
SMILES:   O=C1NC2CCC3C4CCC(C(=O)NC(C)(C)C)C4(CCC3C2(C=C1)C)C
InChI:   InChI=1/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15+,16+,17-,18-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.553 g/mol  logS: -5.33163  SlogP: 3.8145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918521  Sterimol/B1: 2.64484  Sterimol/B2: 4.14896  Sterimol/B3: 4.31599
  Sterimol/B4: 4.95634  Sterimol/L: 18.425 
 
 Surface and Volume Properties
  Accessible surface: 596.253  Positive charged surface: 424.019  Negative charged surface: 172.234  Volume: 383.25
  Hydrophobic surface: 430.234  Hydrophilic surface: 166.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.