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FDA-ZINC00601229

 MMsINC code: MMs01725208
Type: Neutral
Formula: C22H24ClN3O
SMILES:   Clc1ccc(cc1)CC1=NN(C2CCCN(CC2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.907 g/mol  logS: -5.30116  SlogP: 4.22687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136426  Sterimol/B1: 3.02733  Sterimol/B2: 4.24359  Sterimol/B3: 4.94369
  Sterimol/B4: 9.49567  Sterimol/L: 15.2363 
 
 Surface and Volume Properties
  Accessible surface: 624.428  Positive charged surface: 405.371  Negative charged surface: 219.057  Volume: 372.125
  Hydrophobic surface: 586.264  Hydrophilic surface: 38.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01725209
FDA-ZINC00601229