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MAYBRIDGE-ZINC04334486

 MMsINC code: MMs02167684
Type: Neutral
Formula: C25H24ClN3O
SMILES:   Clc1cc(NC(=O)N2CCN(CC2)C2c3c(-c4c2cccc4)cccc3)ccc1C
InChI:   InChI=1/C25H24ClN3O/c1-17-10-11-18(16-23(17)26)27-25(30)29-14-12-28(13-15-29)24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2-11,16,24H,12-15H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.94 g/mol  logS: -6.58037  SlogP: 5.66342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855013  Sterimol/B1: 4.37208  Sterimol/B2: 4.98101  Sterimol/B3: 5.49629
  Sterimol/B4: 5.49847  Sterimol/L: 19.1881 
 
 Surface and Volume Properties
  Accessible surface: 681.776  Positive charged surface: 397.004  Negative charged surface: 279.322  Volume: 401.875
  Hydrophobic surface: 646.928  Hydrophilic surface: 34.848
 
 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: 0
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Ions/Tautomers related molecules


MMs02167685
MAYBRIDGE-ZINC04334486