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ASINEX-ZINC00626401

 MMsINC code: MMs00142708
Type: Neutral
Formula: C24H24N2O3
SMILES:   OC1=C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ccc(cc1)CC
InChI:   InChI=1/C24H24N2O3/c1-3-16-8-10-17(11-9-16)22-21(15(2)27)23(28)24(29)26(22)13-12-18-14-25-20-7-5-4-6-19(18)20/h4-11,14,22,25,28H,3,12-13H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -5.21047  SlogP: 4.35284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135817  Sterimol/B1: 2.4894  Sterimol/B2: 2.76933  Sterimol/B3: 5.03223
  Sterimol/B4: 10.6195  Sterimol/L: 16.3146 
 
 Surface and Volume Properties
  Accessible surface: 644.021  Positive charged surface: 409.843  Negative charged surface: 229.977  Volume: 381.125
  Hydrophobic surface: 473.035  Hydrophilic surface: 170.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00142711
ASINEX-ZINC00626401


MMs00142709
ASINEX-ZINC00626401


MMs00142710
ASINEX-ZINC00626401