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CHEMBRIDGE-ZINC04013876

 MMsINC code: MMs00759219
Type: Neutral
Formula: C16H23N3O3
SMILES:   O1C2(CCC(C)(C2(C)C)C1=O)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H23N3O3/c1-14(2)15(3)5-6-16(14,22-13(15)21)12(20)18-7-4-9-19-10-8-17-11-19/h8,10-11H,4-7,9H2,1-3H3,(H,18,20)/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=70.0504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -1.9304  SlogP: 1.7777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851715  Sterimol/B1: 2.37676  Sterimol/B2: 2.836  Sterimol/B3: 4.81266
  Sterimol/B4: 5.53228  Sterimol/L: 16.8517 
 
 Surface and Volume Properties
  Accessible surface: 554.092  Positive charged surface: 392.341  Negative charged surface: 161.751  Volume: 299.625
  Hydrophobic surface: 390.639  Hydrophilic surface: 163.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.