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PUBCHEM-ZINC06050549

 MMsINC code: MMs03515114
Type: Neutral
Formula: C18H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCCC2)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C18H29N3O3/c1-13-8-10-18(11-9-13)16(23)21(17(24)20-18)12-15(22)19-14-6-4-2-3-5-7-14/h13-14H,2-12H2,1H3,(H,19,22)(H,20,24)/t13-,18-

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Potential Energy
Epot(MMFF94)=40.5275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -4.17978  SlogP: 2.3261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908161  Sterimol/B1: 2.22817  Sterimol/B2: 3.53268  Sterimol/B3: 4.21988
  Sterimol/B4: 7.71126  Sterimol/L: 16.5339 
 
 Surface and Volume Properties
  Accessible surface: 591.567  Positive charged surface: 442.742  Negative charged surface: 148.825  Volume: 330.125
  Hydrophobic surface: 451.716  Hydrophilic surface: 139.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.