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PUBCHEM-ZINC06358015

 MMsINC code: MMs03684370
Type: Neutral
Formula: C19H27N3O3
SMILES:   O=C(NC(CC(C)C)C(=O)N)C1N(CCC1)C(=O)Cc1ccccc1
InChI:   InChI=1/C19H27N3O3/c1-13(2)11-15(18(20)24)21-19(25)16-9-6-10-22(16)17(23)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H2,20,24)(H,21,25)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -4.04942  SlogP: 1.23627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180142  Sterimol/B1: 2.16671  Sterimol/B2: 3.76064  Sterimol/B3: 6.64303
  Sterimol/B4: 8.98174  Sterimol/L: 12.9533 
 
 Surface and Volume Properties
  Accessible surface: 633.152  Positive charged surface: 440.229  Negative charged surface: 192.923  Volume: 345.875
  Hydrophobic surface: 473.356  Hydrophilic surface: 159.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.