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CHEMDIV-ZINC04591376

 MMsINC code: MMs00938596
Type: Neutral
Formula: C21H29N3O5
SMILES:   O=C1N(CCCCCC(=O)NCCCCC)C(=O)Nc2c1ccc(c2)C(OC)=O
InChI:   InChI=1/C21H29N3O5/c1-3-4-7-12-22-18(25)9-6-5-8-13-24-19(26)16-11-10-15(20(27)29-2)14-17(16)23-21(24)28/h10-11,14H,3-9,12-13H2,1-2H3,(H,22,25)(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.479 g/mol  logS: -4.43286  SlogP: 3.3277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217811  Sterimol/B1: 2.83801  Sterimol/B2: 3.23187  Sterimol/B3: 4.36551
  Sterimol/B4: 6.0454  Sterimol/L: 26.9622 
 
 Surface and Volume Properties
  Accessible surface: 752.723  Positive charged surface: 551.866  Negative charged surface: 200.857  Volume: 395.5
  Hydrophobic surface: 547.139  Hydrophilic surface: 205.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.