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IBS-ZINC04090361

 MMsINC code: MMs01880442
Type: Neutral
Formula: C22H21N3O5
SMILES:   O=C1N(CCC(=O)NC(C(O)=O)c2ccccc2)C(=O)N2C1Cc1c(C2)cccc1
InChI:   InChI=1/C22H21N3O5/c26-18(23-19(21(28)29)14-6-2-1-3-7-14)10-11-24-20(27)17-12-15-8-4-5-9-16(15)13-25(17)22(24)30/h1-9,17,19H,10-13H2,(H,23,26)(H,28,29)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -3.6985  SlogP: 2.06957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070115  Sterimol/B1: 2.39308  Sterimol/B2: 3.97131  Sterimol/B3: 4.44215
  Sterimol/B4: 7.31679  Sterimol/L: 18.8659 
 
 Surface and Volume Properties
  Accessible surface: 680.189  Positive charged surface: 394.462  Negative charged surface: 285.727  Volume: 369.625
  Hydrophobic surface: 485.676  Hydrophilic surface: 194.513
 
 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


MMs01880443
IBS-ZINC04090361