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ASINEX-ZINC00314499

 MMsINC code: MMs00116800
Type: Neutral
Formula: C21H24N2O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)C1CC1c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H24N2O2/c1-21(2,3)16-8-6-15(7-9-16)18-12-19(18)20(25)23-22-13-14-4-10-17(24)11-5-14/h4-11,13,18-19,24H,12H2,1-3H3,(H,23,25)/b22-13+/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -5.2389  SlogP: 3.9435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451868  Sterimol/B1: 2.16243  Sterimol/B2: 2.8451  Sterimol/B3: 4.62631
  Sterimol/B4: 6.40941  Sterimol/L: 21.4488 
 
 Surface and Volume Properties
  Accessible surface: 657.82  Positive charged surface: 401.49  Negative charged surface: 256.33  Volume: 345.75
  Hydrophobic surface: 452.816  Hydrophilic surface: 205.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00116801
ASINEX-ZINC00314499