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NCID-ZINC04522515

 MMsINC code: MMs02389226
Type: Neutral
Formula: C25H26ClN3O
SMILES:   Clc1cc2nc3c(cccc3C)c(Nc3cc(CN(CC)CC)c(O)cc3)c2cc1
InChI:   InChI=1/C25H26ClN3O/c1-4-29(5-2)15-17-13-19(10-12-23(17)30)27-25-20-11-9-18(26)14-22(20)28-24-16(3)7-6-8-21(24)25/h6-14,30H,4-5,15H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.956 g/mol  logS: -6.4991  SlogP: 6.90722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674617  Sterimol/B1: 3.55398  Sterimol/B2: 4.35333  Sterimol/B3: 6.28147
  Sterimol/B4: 6.73728  Sterimol/L: 17.5014 
 
 Surface and Volume Properties
  Accessible surface: 697.128  Positive charged surface: 417.077  Negative charged surface: 274.908  Volume: 413.375
  Hydrophobic surface: 584.093  Hydrophilic surface: 113.035
 
 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


MMs02389227
NCID-ZINC04522515