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CHEMBLOCK-ZINC02858130

 MMsINC code: MMs00533898
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H25N3O3/c1-15(26)25-21(13-17-14-24-20-6-4-3-5-19(17)20)22(27)23-12-11-16-7-9-18(28-2)10-8-16/h3-10,14,21,24H,11-13H2,1-2H3,(H,23,27)(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -3.94206  SlogP: 2.58254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399924  Sterimol/B1: 2.25851  Sterimol/B2: 2.89989  Sterimol/B3: 4.61264
  Sterimol/B4: 10.3937  Sterimol/L: 20.6493 
 
 Surface and Volume Properties
  Accessible surface: 687.087  Positive charged surface: 450.826  Negative charged surface: 232.511  Volume: 374.125
  Hydrophobic surface: 568.772  Hydrophilic surface: 118.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.