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CHEMDIV-ZINC03895771

 MMsINC code: MMs00917589
Type: Neutral
Formula: C21H32N2O2
SMILES:   O=C(NC(CC(C)C)C(=O)NC(C)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C21H32N2O2/c1-15(2)14-19(23-20(24)18-12-8-5-9-13-18)21(25)22-16(3)17-10-6-4-7-11-17/h4,6-7,10-11,15-16,18-19H,5,8-9,12-14H2,1-3H3,(H,22,25)(H,23,24)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.499 g/mol  logS: -5.44473  SlogP: 4.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791024  Sterimol/B1: 2.23074  Sterimol/B2: 2.89376  Sterimol/B3: 4.85283
  Sterimol/B4: 8.07695  Sterimol/L: 18.4007 
 
 Surface and Volume Properties
  Accessible surface: 656.442  Positive charged surface: 450.005  Negative charged surface: 206.437  Volume: 367.75
  Hydrophobic surface: 553.063  Hydrophilic surface: 103.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.