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NCID-ZINC04416106

 MMsINC code: MMs02386000
Type: Neutral
Formula: C22H28ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCN(CC)CC)c2cc1
InChI:   InChI=1/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.939 g/mol  logS: -5.35708  SlogP: 5.5839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623773  Sterimol/B1: 2.1566  Sterimol/B2: 5.27116  Sterimol/B3: 5.75064
  Sterimol/B4: 9.84415  Sterimol/L: 16.458 
 
 Surface and Volume Properties
  Accessible surface: 699.688  Positive charged surface: 460.154  Negative charged surface: 231.052  Volume: 387.125
  Hydrophobic surface: 600.621  Hydrophilic surface: 99.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02386001
NCID-ZINC04416106