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CHEMBLOCK-ZINC04685969

 MMsINC code: MMs00568478
Type: Neutral
Formula: C21H23N3O2
SMILES:   O=C(NC(C)c1ccccc1)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H23N3O2/c1-14(16-8-4-3-5-9-16)23-21(26)20(24-15(2)25)12-17-13-22-19-11-7-6-10-18(17)19/h3-11,13-14,20,22H,12H2,1-2H3,(H,23,26)(H,24,25)/t14-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.15742  SlogP: 3.18797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545146  Sterimol/B1: 1.9703  Sterimol/B2: 4.29707  Sterimol/B3: 5.13089
  Sterimol/B4: 6.37045  Sterimol/L: 17.7791 
 
 Surface and Volume Properties
  Accessible surface: 611.886  Positive charged surface: 364.403  Negative charged surface: 244.94  Volume: 348.125
  Hydrophobic surface: 485.556  Hydrophilic surface: 126.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.