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IBS-ZINC02135695

 MMsINC code: MMs01793865
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NCCCC(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H21N3O5/c25-18(26)11-6-12-22-19(27)17(13-14-7-2-1-3-8-14)24-20(28)15-9-4-5-10-16(15)23-21(24)29/h1-5,7-10,17H,6,11-13H2,(H,22,27)(H,23,29)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -3.91338  SlogP: 2.26657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732063  Sterimol/B1: 2.49425  Sterimol/B2: 3.7336  Sterimol/B3: 4.26449
  Sterimol/B4: 9.12145  Sterimol/L: 18.645 
 
 Surface and Volume Properties
  Accessible surface: 651.841  Positive charged surface: 387.505  Negative charged surface: 264.336  Volume: 362.75
  Hydrophobic surface: 454.219  Hydrophilic surface: 197.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01793866
IBS-ZINC02135695