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PUBCHEM-ZINC04548296

 MMsINC code: MMs03132141
Type: Neutral
Formula: C16H25N3O3
SMILES:   O=C1N(CC(=O)N2C(CCCC2C)C)C(=O)NC12CCCC2
InChI:   InChI=1/C16H25N3O3/c1-11-6-5-7-12(2)19(11)13(20)10-18-14(21)16(17-15(18)22)8-3-4-9-16/h11-12H,3-10H2,1-2H3,(H,17,22)/t11-,12+

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Potential Energy
Epot(MMFF94)=135.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -2.46556  SlogP: 1.6405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906051  Sterimol/B1: 2.37393  Sterimol/B2: 4.12412  Sterimol/B3: 4.23609
  Sterimol/B4: 7.25131  Sterimol/L: 15.2217 
 
 Surface and Volume Properties
  Accessible surface: 529.142  Positive charged surface: 380.864  Negative charged surface: 148.278  Volume: 293.25
  Hydrophobic surface: 394.929  Hydrophilic surface: 134.213
 
 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.