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IBS-ZINC02113016

 MMsINC code: MMs01788032
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C)c1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCO
InChI:   InChI=1/C22H21N3O3/c1-28-15-7-4-6-14(12-15)20-21-17(16-8-2-3-9-18(16)24-21)13-19(25-20)22(27)23-10-5-11-26/h2-4,6-9,12-13,24,26H,5,10-11H2,1H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -5.00716  SlogP: 3.5039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235475  Sterimol/B1: 1.969  Sterimol/B2: 2.01144  Sterimol/B3: 3.88029
  Sterimol/B4: 12.0321  Sterimol/L: 18.5885 
 
 Surface and Volume Properties
  Accessible surface: 665.684  Positive charged surface: 429.691  Negative charged surface: 220.336  Volume: 359.375
  Hydrophobic surface: 532.495  Hydrophilic surface: 133.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.