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CHEMDIV-ZINC06803576

 MMsINC code: MMs01030730
Type: Neutral
Formula: C26H32N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCC(C)C1C)Cc1ccc(cc1)C
InChI:   InChI=1/C26H32N2O2/c1-17-11-13-20(14-12-17)16-28-24-10-5-4-8-21(24)22(25(28)26(29)30)15-27-23-9-6-7-18(2)19(23)3/h4-5,8,10-14,18-19,23,27H,6-7,9,15-16H2,1-3H3,(H,29,30)/t18-,19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2656 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: 0.0633415  Sterimol/B1: 2.15718  Sterimol/B2: 2.99689  Sterimol/B3: 5.43934
  Sterimol/B4: 8.37218  Sterimol/L: 19.3622 
 
 Surface and Volume Properties
  Accessible surface: 693.256  Positive charged surface: 453.475  Negative charged surface: 234.648  Volume: 418.625
  Hydrophobic surface: 573.197  Hydrophilic surface: 120.059
 
 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.