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CHEMDIV-ZINC06803572

 MMsINC code: MMs01030726
Type: Neutral
Formula: C26H32N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCC(C)C1C)Cc1cc(ccc1)C
InChI:   InChI=1/C26H32N2O2/c1-17-8-6-10-20(14-17)16-28-24-13-5-4-11-21(24)22(25(28)26(29)30)15-27-23-12-7-9-18(2)19(23)3/h4-6,8,10-11,13-14,18-19,23,27H,7,9,12,15-16H2,1-3H3,(H,29,30)/t18-,19+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -5.86156  SlogP: 6.14332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698998  Sterimol/B1: 2.53387  Sterimol/B2: 5.08823  Sterimol/B3: 5.51552
  Sterimol/B4: 6.10395  Sterimol/L: 18.4159 
 
 Surface and Volume Properties
  Accessible surface: 689.575  Positive charged surface: 450.56  Negative charged surface: 234.802  Volume: 418.125
  Hydrophobic surface: 570.257  Hydrophilic surface: 119.318
 
 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.