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ASINEX-ZINC04945328

 MMsINC code: MMs00410288
Type: Neutral
Formula: C24H26N2O4
SMILES:   o1cccc1C1C2=C(N=C(C)C1C(OC)=O)CC(CC2=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H26N2O4/c1-14-21(24(28)29-4)23(20-6-5-11-30-20)22-18(25-14)12-16(13-19(22)27)15-7-9-17(10-8-15)26(2)3/h5-11,16,21,23H,12-13H2,1-4H3/t16-,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -4.24934  SlogP: 4.0937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0883386  Sterimol/B1: 2.31864  Sterimol/B2: 5.78859  Sterimol/B3: 7.07127
  Sterimol/B4: 7.31035  Sterimol/L: 16.5771 
 
 Surface and Volume Properties
  Accessible surface: 695.282  Positive charged surface: 494.407  Negative charged surface: 200.875  Volume: 395.75
  Hydrophobic surface: 631.73  Hydrophilic surface: 63.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00410289
ASINEX-ZINC04945328


MMs00410291
ASINEX-ZINC04945328


MMs00410290
ASINEX-ZINC04945328