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CHEMDIV-ZINC06782111

 MMsINC code: MMs01022234
Type: Neutral
Formula: C28H34N2O2
SMILES:   O(C(C)C)CCCNC(=O)c1ccc(-n2c3CCC(Cc3cc2-c2ccccc2)C)cc1
InChI:   InChI=1/C28H34N2O2/c1-20(2)32-17-7-16-29-28(31)23-11-13-25(14-12-23)30-26-15-10-21(3)18-24(26)19-27(30)22-8-5-4-6-9-22/h4-6,8-9,11-14,19-21H,7,10,15-18H2,1-3H3,(H,29,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.592 g/mol  logS: -6.69014  SlogP: 5.81394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363237  Sterimol/B1: 2.46171  Sterimol/B2: 3.43847  Sterimol/B3: 4.73196
  Sterimol/B4: 12.1084  Sterimol/L: 21.2958 
 
 Surface and Volume Properties
  Accessible surface: 796.27  Positive charged surface: 551.651  Negative charged surface: 244.619  Volume: 454.5
  Hydrophobic surface: 677.552  Hydrophilic surface: 118.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.