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PUBCHEM-ZINC05139358

 MMsINC code: MMs03211361
Type: Neutral
Formula: C24H24ClN3O
SMILES:   Clc1cc(CN(CC)CC)c(O)c(Nc2c3c(ncc2)cc2c(c3)cccc2)c1
InChI:   InChI=1/C24H24ClN3O/c1-3-28(4-2)15-18-11-19(25)14-23(24(18)29)27-21-9-10-26-22-13-17-8-6-5-7-16(17)12-20(21)22/h5-14,29H,3-4,15H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.929 g/mol  logS: -6.36983  SlogP: 6.5988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684867  Sterimol/B1: 2.50779  Sterimol/B2: 4.17926  Sterimol/B3: 6.34913
  Sterimol/B4: 7.89499  Sterimol/L: 17.5128 
 
 Surface and Volume Properties
  Accessible surface: 680.064  Positive charged surface: 405.647  Negative charged surface: 259.145  Volume: 395.375
  Hydrophobic surface: 572.571  Hydrophilic surface: 107.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03211362
PUBCHEM-ZINC05139358