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IBS-ZINC02134355

 MMsINC code: MMs01793622
Type: Neutral
Formula: C25H21N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NC(Cc1ccccc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C25H21N3O4/c29-23(27-21(25(31)32)15-17-9-3-1-4-10-17)22(18-11-5-2-6-12-18)28-16-26-20-14-8-7-13-19(20)24(28)30/h1-14,16,21-22H,15H2,(H,27,29)(H,31,32)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.46 g/mol  logS: -5.74742  SlogP: 3.45107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221994  Sterimol/B1: 2.41392  Sterimol/B2: 3.81352  Sterimol/B3: 6.53995
  Sterimol/B4: 10.4007  Sterimol/L: 15.5028 
 
 Surface and Volume Properties
  Accessible surface: 683.055  Positive charged surface: 379.861  Negative charged surface: 303.194  Volume: 401.5
  Hydrophobic surface: 534.641  Hydrophilic surface: 148.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01793623
IBS-ZINC02134355