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CHEMBRIDGE-ZINC04362078

 MMsINC code: MMs00768748
Type: Neutral
Formula: C18H29N3O4
SMILES:   O=C1NC2C(N(C(=O)NC3CCCCC3)C1CC(OC)=O)CCCC2
InChI:   InChI=1/C18H29N3O4/c1-25-16(22)11-15-17(23)20-13-9-5-6-10-14(13)21(15)18(24)19-12-7-3-2-4-8-12/h12-15H,2-11H2,1H3,(H,19,24)(H,20,23)/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=61.2577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -2.5369  SlogP: 1.7034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137627  Sterimol/B1: 2.13214  Sterimol/B2: 3.70002  Sterimol/B3: 3.99643
  Sterimol/B4: 9.36441  Sterimol/L: 14.183 
 
 Surface and Volume Properties
  Accessible surface: 589.048  Positive charged surface: 460.137  Negative charged surface: 128.911  Volume: 336.375
  Hydrophobic surface: 492.098  Hydrophilic surface: 96.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.