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IFLAB-ZINC04570548

 MMsINC code: MMs02060682
Type: Neutral
Formula: C19H20ClN3O
SMILES:   Clc1ccc(NC(=O)N(C2=NCCC2)c2ccc(cc2)CC)cc1
InChI:   InChI=1/C19H20ClN3O/c1-2-14-5-11-17(12-6-14)23(18-4-3-13-21-18)19(24)22-16-9-7-15(20)8-10-16/h5-12H,2-4,13H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.842 g/mol  logS: -5.5841  SlogP: 5.13317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722067  Sterimol/B1: 2.83677  Sterimol/B2: 3.83586  Sterimol/B3: 4.19462
  Sterimol/B4: 8.42828  Sterimol/L: 16.9102 
 
 Surface and Volume Properties
  Accessible surface: 603.384  Positive charged surface: 355.658  Negative charged surface: 247.726  Volume: 326.375
  Hydrophobic surface: 548.981  Hydrophilic surface: 54.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.