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PUBCHEM-ZINC01095386

 MMsINC code: MMs02768817
Type: Neutral
Formula: C18H32N4O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)NC1CC1)C)NC1CC1
InChI:   InChI=1/C18H32N4O2/c1-17(2)8-14(22-16(24)21-13-6-7-13)9-18(3,10-17)11-19-15(23)20-12-4-5-12/h12-14H,4-11H2,1-3H3,(H2,19,20,23)(H2,21,22,24)/t14-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=31.8468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.48 g/mol  logS: -2.98734  SlogP: 2.4946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751917  Sterimol/B1: 2.07996  Sterimol/B2: 3.54953  Sterimol/B3: 4.07878
  Sterimol/B4: 10.1389  Sterimol/L: 18.0429 
 
 Surface and Volume Properties
  Accessible surface: 644.582  Positive charged surface: 460.167  Negative charged surface: 184.415  Volume: 352.125
  Hydrophobic surface: 413.285  Hydrophilic surface: 231.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.