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CHEMDIV-ZINC02978422

 MMsINC code: MMs00900460
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(CC)c1ccc(N2C(=O)C(NCCc3c4c([nH]c3)cccc4)CC2=O)cc1
InChI:   InChI=1/C22H23N3O3/c1-2-28-17-9-7-16(8-10-17)25-21(26)13-20(22(25)27)23-12-11-15-14-24-19-6-4-3-5-18(15)19/h3-10,14,20,23-24H,2,11-13H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.16285  SlogP: 3.03077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371919  Sterimol/B1: 3.27812  Sterimol/B2: 3.48044  Sterimol/B3: 4.32004
  Sterimol/B4: 7.11379  Sterimol/L: 21.5993 
 
 Surface and Volume Properties
  Accessible surface: 684.036  Positive charged surface: 424.531  Negative charged surface: 255.173  Volume: 367.875
  Hydrophobic surface: 521.209  Hydrophilic surface: 162.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.