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CHEMDIV-ZINC03895674

 MMsINC code: MMs00917535
Type: Neutral
Formula: C21H32N2O2
SMILES:   O=C(NC(C(C)C)C(=O)NCCc1ccccc1)C1CCC(CC1)C
InChI:   InChI=1/C21H32N2O2/c1-15(2)19(23-20(24)18-11-9-16(3)10-12-18)21(25)22-14-13-17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14H2,1-3H3,(H,22,25)(H,23,24)/t16-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.499 g/mol  logS: -4.86554  SlogP: 3.31237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634336  Sterimol/B1: 2.44429  Sterimol/B2: 2.59117  Sterimol/B3: 5.02153
  Sterimol/B4: 8.77239  Sterimol/L: 18.0501 
 
 Surface and Volume Properties
  Accessible surface: 650.972  Positive charged surface: 445.971  Negative charged surface: 205.001  Volume: 367
  Hydrophobic surface: 550.833  Hydrophilic surface: 100.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.