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ASINEX-ZINC01214262

 MMsINC code: MMs00231357
Type: Neutral
Formula: C22H23N3O2
SMILES:   Oc1ccccc1\C=N\NC(=O)CCn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C22H23N3O2/c26-21-12-6-1-7-16(21)15-23-24-22(27)13-14-25-19-10-4-2-8-17(19)18-9-3-5-11-20(18)25/h1-2,4,6-8,10,12,15,26H,3,5,9,11,13-14H2,(H,24,27)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.35728  SlogP: 4.03244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464323  Sterimol/B1: 2.98768  Sterimol/B2: 4.82094  Sterimol/B3: 5.5227
  Sterimol/B4: 6.39987  Sterimol/L: 19.1496 
 
 Surface and Volume Properties
  Accessible surface: 661  Positive charged surface: 436.231  Negative charged surface: 218.519  Volume: 359.625
  Hydrophobic surface: 546.641  Hydrophilic surface: 114.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.