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IBS-ZINC02128009

 MMsINC code: MMs01791900
Type: Neutral
Formula: C23H25N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(CC(C)C)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C23H25N3O4/c1-15(2)12-20(26-14-24-18-11-7-6-10-17(18)22(26)28)21(27)25-19(23(29)30)13-16-8-4-3-5-9-16/h3-11,14-15,19-20H,12-13H2,1-2H3,(H,25,27)(H,29,30)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -5.53894  SlogP: 3.02897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262051  Sterimol/B1: 1.99909  Sterimol/B2: 3.82993  Sterimol/B3: 6.93352
  Sterimol/B4: 9.49372  Sterimol/L: 15.3819 
 
 Surface and Volume Properties
  Accessible surface: 682.651  Positive charged surface: 399.932  Negative charged surface: 282.718  Volume: 391
  Hydrophobic surface: 493.138  Hydrophilic surface: 189.513
 
 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


MMs01791901
IBS-ZINC02128009