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ASINEX-ZINC00914497

 MMsINC code: MMs00217577
Type: Tautomer
Formula: C24H21N3O4
SMILES:   O(C)c1cc(C)c(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccncc
1
InChI:   InChI=1/C24H21N3O4/c1-15-12-18(31-2)5-6-19(15)22(28)20-21(17-7-10-25-11-8-17)27(24(30)23(20)29)14-16-4-3-9-26-13-16/h3-13,21,28H,14H2,1-2H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.63852  SlogP: 3.77742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.231201  Sterimol/B1: 2.61037  Sterimol/B2: 3.89917  Sterimol/B3: 5.90152
  Sterimol/B4: 8.19376  Sterimol/L: 14.046 
 
 Surface and Volume Properties
  Accessible surface: 628.465  Positive charged surface: 435.784  Negative charged surface: 192.681  Volume: 390.75
  Hydrophobic surface: 479.778  Hydrophilic surface: 148.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00217576
ASINEX-ZINC00914497