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IBS-ZINC02359572

 MMsINC code: MMs01842800
Type: Neutral
Formula: C21H21N3O5
SMILES:   O1CCOc2c1cc(NC(=O)CC1N(CCNC1=O)C(=O)c1ccccc1)cc2
InChI:   InChI=1/C21H21N3O5/c25-19(23-15-6-7-17-18(12-15)29-11-10-28-17)13-16-20(26)22-8-9-24(16)21(27)14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,22,26)(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -3.87438  SlogP: 1.4272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923598  Sterimol/B1: 2.4649  Sterimol/B2: 3.65226  Sterimol/B3: 4.4553
  Sterimol/B4: 9.83007  Sterimol/L: 15.6917 
 
 Surface and Volume Properties
  Accessible surface: 632.34  Positive charged surface: 426.878  Negative charged surface: 205.462  Volume: 357.5
  Hydrophobic surface: 492.107  Hydrophilic surface: 140.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.