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CHEMDIV-ZINC06806712

 MMsINC code: MMs01034163
Type: Neutral
Formula: C23H32N2O2
SMILES:   OC(=O)c1c(CNC2CCCCC2C)c(n(Cc2ccccc2C)c1C)C
InChI:   InChI=1/C23H32N2O2/c1-15-9-5-7-11-19(15)14-25-17(3)20(22(18(25)4)23(26)27)13-24-21-12-8-6-10-16(21)2/h5,7,9,11,16,21,24H,6,8,10,12-14H2,1-4H3,(H,26,27)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.521 g/mol  logS: -3.97352  SlogP: 5.36096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988031  Sterimol/B1: 2.3627  Sterimol/B2: 2.59318  Sterimol/B3: 5.97555
  Sterimol/B4: 7.66393  Sterimol/L: 17.9564 
 
 Surface and Volume Properties
  Accessible surface: 656.375  Positive charged surface: 437.002  Negative charged surface: 219.373  Volume: 391.5
  Hydrophobic surface: 538.686  Hydrophilic surface: 117.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.