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ASINEX-ZINC04968732

 MMsINC code: MMs00417813
Type: Neutral
Formula: C17H27N3O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(N1CCN(CC1)CC)C
InChI:   InChI=1/C17H27N3O2/c1-4-19-9-11-20(12-10-19)14(2)17(21)18-13-15-5-7-16(22-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,18,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.422 g/mol  logS: -2.18043  SlogP: 1.6038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442437  Sterimol/B1: 2.50634  Sterimol/B2: 3.56169  Sterimol/B3: 3.75198
  Sterimol/B4: 5.45235  Sterimol/L: 20.3226 
 
 Surface and Volume Properties
  Accessible surface: 594.958  Positive charged surface: 464.036  Negative charged surface: 130.922  Volume: 318.25
  Hydrophobic surface: 504.068  Hydrophilic surface: 90.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00417814
ASINEX-ZINC04968732