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COMGENEX-ZINC06735954

 MMsINC code: MMs01198029
Type: Neutral
Formula: C24H28ClN3O2
SMILES:   Clc1ccc(cc1)C(CC(=O)NCCCN1CCOCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H28ClN3O2/c25-19-8-6-18(7-9-19)21(22-17-27-23-5-2-1-4-20(22)23)16-24(29)26-10-3-11-28-12-14-30-15-13-28/h1-2,4-9,17,21,27H,3,10-16H2,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.96 g/mol  logS: -4.53219  SlogP: 4.1818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622823  Sterimol/B1: 2.41817  Sterimol/B2: 2.47786  Sterimol/B3: 5.8735
  Sterimol/B4: 10.809  Sterimol/L: 20.1396 
 
 Surface and Volume Properties
  Accessible surface: 747.11  Positive charged surface: 490.453  Negative charged surface: 251.941  Volume: 411.5
  Hydrophobic surface: 655.267  Hydrophilic surface: 91.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01198030
COMGENEX-ZINC06735954