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CHEMDIV-ZINC06795605

 MMsINC code: MMs01025155
Type: Neutral
Formula: C27H34N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNC1CCCC(C)C1C)Cc1ccc(cc1)C
InChI:   InChI=1/C27H34N2O2/c1-17-8-11-21(12-9-17)16-29-25-14-18(2)10-13-22(25)23(26(29)27(30)31)15-28-24-7-5-6-19(3)20(24)4/h8-14,19-20,24,28H,5-7,15-16H2,1-4H3,(H,30,31)/t19-,20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -6.33548  SlogP: 6.45174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627153  Sterimol/B1: 2.15725  Sterimol/B2: 2.75935  Sterimol/B3: 5.43926
  Sterimol/B4: 9.57955  Sterimol/L: 19.1908 
 
 Surface and Volume Properties
  Accessible surface: 722.41  Positive charged surface: 478.194  Negative charged surface: 239.084  Volume: 435.75
  Hydrophobic surface: 602.064  Hydrophilic surface: 120.346
 
 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.