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PUBCHEM-ZINC06040010

 MMsINC code: MMs03508627
Type: Neutral
Formula: C18H35N3O2
SMILES:   O=C(N1CCN(CC1)CCNC(=O)CCCCC)CCCCC
InChI:   InChI=1/C18H35N3O2/c1-3-5-7-9-17(22)19-11-12-20-13-15-21(16-14-20)18(23)10-8-6-4-2/h3-16H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.497 g/mol  logS: -3.386  SlogP: 2.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183078  Sterimol/B1: 2.72456  Sterimol/B2: 3.41593  Sterimol/B3: 3.74768
  Sterimol/B4: 6.82407  Sterimol/L: 24.0763 
 
 Surface and Volume Properties
  Accessible surface: 695.682  Positive charged surface: 572.886  Negative charged surface: 122.797  Volume: 357.375
  Hydrophobic surface: 566.756  Hydrophilic surface: 128.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03508628
PUBCHEM-ZINC06040010