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NCID-ZINC01696345

 MMsINC code: MMs02327123
Type: Neutral
Formula: C16H29N3O2
SMILES:   O=C1N(CCC)C(=O)N(C=C1NCCCCCC)CCC
InChI:   InChI=1/C16H29N3O2/c1-4-7-8-9-10-17-14-13-18(11-5-2)16(21)19(12-6-3)15(14)20/h13,17H,4-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=19.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.427 g/mol  logS: -3.16616  SlogP: 3.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342905  Sterimol/B1: 2.87761  Sterimol/B2: 3.16721  Sterimol/B3: 5.15582
  Sterimol/B4: 7.14371  Sterimol/L: 18.4395 
 
 Surface and Volume Properties
  Accessible surface: 623.362  Positive charged surface: 482.12  Negative charged surface: 141.242  Volume: 316.875
  Hydrophobic surface: 491.972  Hydrophilic surface: 131.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.