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CHEMDIV-ZINC03895754

 MMsINC code: MMs00917577
Type: Neutral
Formula: C21H32N2O2
SMILES:   O=C(NC(CC(C)C)C(=O)NCCc1ccccc1)C1CCCCC1
InChI:   InChI=1/C21H32N2O2/c1-16(2)15-19(23-20(24)18-11-7-4-8-12-18)21(25)22-14-13-17-9-5-3-6-10-17/h3,5-6,9-10,16,18-19H,4,7-8,11-15H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.499 g/mol  logS: -5.17899  SlogP: 3.45647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648016  Sterimol/B1: 2.12956  Sterimol/B2: 2.70924  Sterimol/B3: 4.97155
  Sterimol/B4: 8.18312  Sterimol/L: 19.5103 
 
 Surface and Volume Properties
  Accessible surface: 669.402  Positive charged surface: 468.107  Negative charged surface: 201.295  Volume: 365.125
  Hydrophobic surface: 572.909  Hydrophilic surface: 96.493
 
 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.