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ASINEX-ZINC04968998

 MMsINC code: MMs00418041
Type: Neutral
Formula: C18H35N3O
SMILES:   O=C(N(C(C)C)C(C)C)CN1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C18H35N3O/c1-15(2)21(16(3)4)18(22)14-19-12-8-17(9-13-19)20-10-6-5-7-11-20/h15-17H,5-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.498 g/mol  logS: -2.06827  SlogP: 2.5821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656219  Sterimol/B1: 2.26735  Sterimol/B2: 2.66048  Sterimol/B3: 5.51687
  Sterimol/B4: 5.68536  Sterimol/L: 17.0348 
 
 Surface and Volume Properties
  Accessible surface: 589.482  Positive charged surface: 465.768  Negative charged surface: 123.714  Volume: 340.375
  Hydrophobic surface: 495.396  Hydrophilic surface: 94.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00418042
ASINEX-ZINC04968998