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COMGENEX-ZINC04716935

 MMsINC code: MMs01154623
Type: Neutral
Formula: C24H26ClN3O2
SMILES:   Clc1ccccc1Cn1cccc1CN(C(=O)Nc1ccccc1OCC)C1CC1
InChI:   InChI=1/C24H26ClN3O2/c1-2-30-23-12-6-5-11-22(23)26-24(29)28(19-13-14-19)17-20-9-7-15-27(20)16-18-8-3-4-10-21(18)25/h3-12,15,19H,2,13-14,16-17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.944 g/mol  logS: -5.01241  SlogP: 6.3178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128759  Sterimol/B1: 2.52964  Sterimol/B2: 3.72786  Sterimol/B3: 5.72569
  Sterimol/B4: 11.4408  Sterimol/L: 17.0701 
 
 Surface and Volume Properties
  Accessible surface: 678.68  Positive charged surface: 394.919  Negative charged surface: 283.762  Volume: 416.25
  Hydrophobic surface: 593.34  Hydrophilic surface: 85.34
 
 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.