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PUBCHEM-ZINC03876082

 MMsINC code: MMs03083219
Type: Neutral
Formula: C23H30ClN3O
SMILES:   Clc1cc2c(nc3c(cc(OC)cc3)c2NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-14-17(24)9-11-21(19)26-22-12-10-18(28-4)15-20(22)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.966 g/mol  logS: -5.68429  SlogP: 5.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938012  Sterimol/B1: 2.54009  Sterimol/B2: 4.92466  Sterimol/B3: 5.89965
  Sterimol/B4: 8.00548  Sterimol/L: 16.9594 
 
 Surface and Volume Properties
  Accessible surface: 682.111  Positive charged surface: 447.353  Negative charged surface: 227.904  Volume: 404.625
  Hydrophobic surface: 580.596  Hydrophilic surface: 101.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03083220
PUBCHEM-ZINC03876082