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IBS-ZINC05204059

 MMsINC code: MMs01929251
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1cc(NC(=O)CCCCCN2C=Nc3c(cccc3)C2=O)cc(OC)c1
InChI:   InChI=1/C22H25N3O4/c1-28-17-12-16(13-18(14-17)29-2)24-21(26)10-4-3-7-11-25-15-23-20-9-6-5-8-19(20)22(25)27/h5-6,8-9,12-15H,3-4,7,10-11H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.56616  SlogP: 4.0185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259054  Sterimol/B1: 2.55341  Sterimol/B2: 3.5524  Sterimol/B3: 4.1055
  Sterimol/B4: 7.65422  Sterimol/L: 23.0545 
 
 Surface and Volume Properties
  Accessible surface: 717.982  Positive charged surface: 522.633  Negative charged surface: 195.349  Volume: 381.875
  Hydrophobic surface: 590.488  Hydrophilic surface: 127.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.