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IBS-ZINC04087900

 MMsINC code: MMs01879865
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NC(C(O)=O)C)C(=O)N(c2c1cccc2)C
InChI:   InChI=1/C21H21N3O5/c1-13(20(27)28)22-18(25)17(12-14-8-4-3-5-9-14)24-19(26)15-10-6-7-11-16(15)23(2)21(24)29/h3-11,13,17H,12H2,1-2H3,(H,22,25)(H,27,28)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.05091  SlogP: 1.89917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173752  Sterimol/B1: 2.82396  Sterimol/B2: 3.69319  Sterimol/B3: 6.05017
  Sterimol/B4: 8.75409  Sterimol/L: 15.8005 
 
 Surface and Volume Properties
  Accessible surface: 632.284  Positive charged surface: 377.056  Negative charged surface: 255.228  Volume: 360.375
  Hydrophobic surface: 457.723  Hydrophilic surface: 174.561
 
 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


MMs01879866
IBS-ZINC04087900