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CHEMDIV-ZINC06806734

 MMsINC code: MMs01034185
Type: Neutral
Formula: C24H34N2O2
SMILES:   OC(=O)c1c(CNC2CCCC(C)C2C)c(n(Cc2ccc(cc2)C)c1C)C
InChI:   InChI=1/C24H34N2O2/c1-15-9-11-20(12-10-15)14-26-18(4)21(23(19(26)5)24(27)28)13-25-22-8-6-7-16(2)17(22)3/h9-12,16-17,22,25H,6-8,13-14H2,1-5H3,(H,27,28)/t16-,17+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.548 g/mol  logS: -4.48874  SlogP: 5.60696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863667  Sterimol/B1: 2.26152  Sterimol/B2: 2.93385  Sterimol/B3: 5.76957
  Sterimol/B4: 7.23771  Sterimol/L: 18.5834 
 
 Surface and Volume Properties
  Accessible surface: 687.483  Positive charged surface: 444.379  Negative charged surface: 243.104  Volume: 406.25
  Hydrophobic surface: 541.406  Hydrophilic surface: 146.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.