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ASINEX-ZINC04926453

 MMsINC code: MMs00404716
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C(NCC=C)CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C17H25N3O/c1-4-8-18-17(21)13-19-9-11-20(12-10-19)16-7-5-6-14(2)15(16)3/h4-7H,1,8-13H2,2-3H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -2.66221  SlogP: 1.72764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550547  Sterimol/B1: 2.61082  Sterimol/B2: 3.19711  Sterimol/B3: 4.98384
  Sterimol/B4: 5.5588  Sterimol/L: 19.2082 
 
 Surface and Volume Properties
  Accessible surface: 577.535  Positive charged surface: 408.125  Negative charged surface: 169.41  Volume: 306.625
  Hydrophobic surface: 462.963  Hydrophilic surface: 114.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00404717
ASINEX-ZINC04926453