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CHEMDIV-ZINC04591388

 MMsINC code: MMs00938598
Type: Neutral
Formula: C21H27N3O5
SMILES:   O=C1N(CCCCCC(=O)NC2CCCC2)C(=O)Nc2c1ccc(c2)C(OC)=O
InChI:   InChI=1/C21H27N3O5/c1-29-20(27)14-10-11-16-17(13-14)23-21(28)24(19(16)26)12-6-2-3-9-18(25)22-15-7-4-5-8-15/h10-11,13,15H,2-9,12H2,1H3,(H,22,25)(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -3.82936  SlogP: 3.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275805  Sterimol/B1: 2.30221  Sterimol/B2: 2.86175  Sterimol/B3: 4.49355
  Sterimol/B4: 6.75635  Sterimol/L: 24.1607 
 
 Surface and Volume Properties
  Accessible surface: 721.539  Positive charged surface: 522.634  Negative charged surface: 198.905  Volume: 384
  Hydrophobic surface: 549.402  Hydrophilic surface: 172.137
 
 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.