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ASINEX-ZINC00664268

 MMsINC code: MMs00146946
Type: Neutral
Formula: C22H23N3O3
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C(C#N)=C1N)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H23N3O3/c1-4-25(5-2)16-10-11-17-19(12-16)28-21(24)18(13-23)20(17)14-6-8-15(9-7-14)22(26)27-3/h6-12,20H,4-5,24H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.25101  SlogP: 3.53758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123304  Sterimol/B1: 2.28189  Sterimol/B2: 4.01135  Sterimol/B3: 4.51793
  Sterimol/B4: 10.2163  Sterimol/L: 16.9899 
 
 Surface and Volume Properties
  Accessible surface: 658.161  Positive charged surface: 437.697  Negative charged surface: 220.464  Volume: 371.375
  Hydrophobic surface: 438.71  Hydrophilic surface: 219.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.