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PUBCHEM-ZINC05850059

 MMsINC code: MMs03416238
Type: Neutral
Formula: C21H26ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCN(CCO)CC)c2cc1
InChI:   InChI=1/C21H26ClN3O2/c1-3-25(11-12-26)10-4-9-23-21-17-7-5-15(22)13-20(17)24-19-8-6-16(27-2)14-18(19)21/h5-8,13-14,26H,3-4,9-12H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.911 g/mol  logS: -4.62556  SlogP: 4.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640009  Sterimol/B1: 2.16453  Sterimol/B2: 5.32538  Sterimol/B3: 7.73393
  Sterimol/B4: 7.89211  Sterimol/L: 15.5959 
 
 Surface and Volume Properties
  Accessible surface: 682.12  Positive charged surface: 454.908  Negative charged surface: 218.34  Volume: 377.875
  Hydrophobic surface: 558.364  Hydrophilic surface: 123.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03416239
PUBCHEM-ZINC05850059