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ENAMINE-ZINC05172747

 MMsINC code: MMs01594842
Type: Neutral
Formula: C24H26ClN3O
SMILES:   Clc1cc(NC(=O)Cc2c3c(ccc2)cccc3)c(N2CCN(CC2)CC)cc1
InChI:   InChI=1/C24H26ClN3O/c1-2-27-12-14-28(15-13-27)23-11-10-20(25)17-22(23)26-24(29)16-19-8-5-7-18-6-3-4-9-21(18)19/h3-11,17H,2,12-16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.945 g/mol  logS: -6.32986  SlogP: 4.81627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087999  Sterimol/B1: 2.32101  Sterimol/B2: 3.92082  Sterimol/B3: 4.69244
  Sterimol/B4: 9.51488  Sterimol/L: 18.2384 
 
 Surface and Volume Properties
  Accessible surface: 695.866  Positive charged surface: 429.719  Negative charged surface: 257.903  Volume: 400.375
  Hydrophobic surface: 638.352  Hydrophilic surface: 57.514
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01594843
ENAMINE-ZINC05172747