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ASINEX-ZINC00373520

 MMsINC code: MMs00125886
Type: Neutral
Formula: C17H21N3O2
SMILES:   O1CCN(CC1)CCNC(=O)\C(=C/c1ccc(cc1)C)\C#N
InChI:   InChI=1/C17H21N3O2/c1-14-2-4-15(5-3-14)12-16(13-18)17(21)19-6-7-20-8-10-22-11-9-20/h2-5,12H,6-11H2,1H3,(H,19,21)/b16-12-

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Potential Energy
Epot(MMFF94)=94.4071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -3.08708  SlogP: 1.3504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553836  Sterimol/B1: 2.16278  Sterimol/B2: 2.9511  Sterimol/B3: 3.94148
  Sterimol/B4: 9.85499  Sterimol/L: 16.2439 
 
 Surface and Volume Properties
  Accessible surface: 579.027  Positive charged surface: 414.132  Negative charged surface: 164.896  Volume: 302.375
  Hydrophobic surface: 466.766  Hydrophilic surface: 112.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00125887
ASINEX-ZINC00373520