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ASINEX-ZINC00813561

 MMsINC code: MMs00176966
Type: Tautomer
Formula: C23H22N2O4
SMILES:   O(C)c1ccc(cc1)C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(O)=C1C(=O)C
InChI:   InChI=1/C23H22N2O4/c1-14(26)20-21(15-7-9-17(29-2)10-8-15)25(23(28)22(20)27)12-11-16-13-24-19-6-4-3-5-18(16)19/h3-10,13,21,24,27H,11-12H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -4.27171  SlogP: 3.79907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149245  Sterimol/B1: 2.85846  Sterimol/B2: 3.7735  Sterimol/B3: 5.26559
  Sterimol/B4: 8.70906  Sterimol/L: 15.8844 
 
 Surface and Volume Properties
  Accessible surface: 644.328  Positive charged surface: 401.628  Negative charged surface: 238.264  Volume: 370.375
  Hydrophobic surface: 477.431  Hydrophilic surface: 166.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00176965
ASINEX-ZINC00813561