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PUBCHEM-ZINC04589828

 MMsINC code: MMs03138414
Type: Neutral
Formula: C18H35N3O2
SMILES:   O=C(NC1CCCC(C)C1C)CCC(=O)NCCN(CC)CC
InChI:   InChI=1/C18H35N3O2/c1-5-21(6-2)13-12-19-17(22)10-11-18(23)20-16-9-7-8-14(3)15(16)4/h14-16H,5-13H2,1-4H3,(H,19,22)(H,20,23)/t14-,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=42.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.497 g/mol  logS: -2.43996  SlogP: 2.1655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352725  Sterimol/B1: 2.20784  Sterimol/B2: 2.75671  Sterimol/B3: 5.57358
  Sterimol/B4: 6.17079  Sterimol/L: 20.8295 
 
 Surface and Volume Properties
  Accessible surface: 661.487  Positive charged surface: 511.524  Negative charged surface: 149.963  Volume: 355.25
  Hydrophobic surface: 498.541  Hydrophilic surface: 162.946
 
 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


MMs03138415
PUBCHEM-ZINC04589828