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IBS-ZINC02197907

 MMsINC code: MMs01799487
Type: Neutral
Formula: C22H29N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NCCCCCC(O)=O
InChI:   InChI=1/C22H29N3O4/c26-20(27)8-2-1-5-13-23-21(28)17-11-9-16(10-12-17)14-25-15-24-19-7-4-3-6-18(19)22(25)29/h3-4,6-7,15-17H,1-2,5,8-14H2,(H,23,28)(H,26,27)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -3.42611  SlogP: 3.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498713  Sterimol/B1: 2.48971  Sterimol/B2: 3.47563  Sterimol/B3: 3.93308
  Sterimol/B4: 10.7257  Sterimol/L: 20.0151 
 
 Surface and Volume Properties
  Accessible surface: 700.89  Positive charged surface: 492.944  Negative charged surface: 207.946  Volume: 388.75
  Hydrophobic surface: 518.588  Hydrophilic surface: 182.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01799488
IBS-ZINC02197907