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ENAMINE-ZINC03447004

 MMsINC code: MMs01448109
Type: Neutral
Formula: C21H20ClN3O
SMILES:   Clc1n(nc(C)c1C(=O)NC1CCCc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C21H20ClN3O/c1-14-19(20(22)25(24-14)16-10-3-2-4-11-16)21(26)23-18-13-7-9-15-8-5-6-12-17(15)18/h2-6,8,10-12,18H,7,9,13H2,1H3,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.864 g/mol  logS: -5.71262  SlogP: 4.73699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280172  Sterimol/B1: 2.43357  Sterimol/B2: 2.51901  Sterimol/B3: 4.35539
  Sterimol/B4: 7.7214  Sterimol/L: 17.7155 
 
 Surface and Volume Properties
  Accessible surface: 603.381  Positive charged surface: 326.004  Negative charged surface: 277.378  Volume: 347.625
  Hydrophobic surface: 558.612  Hydrophilic surface: 44.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.