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NCID-ZINC04428781

 MMsINC code: MMs02387032
Type: Neutral
Formula: C20H24ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCNCC(O)C)c2cc1
InChI:   InChI=1/C20H24ClN3O2/c1-13(25)12-22-8-3-9-23-20-16-6-4-14(21)10-19(16)24-18-7-5-15(26-2)11-17(18)20/h4-7,10-11,13,22,25H,3,8-9,12H2,1-2H3,(H,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.884 g/mol  logS: -4.49461  SlogP: 3.8224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377369  Sterimol/B1: 2.17693  Sterimol/B2: 4.01495  Sterimol/B3: 6.59227
  Sterimol/B4: 9.08697  Sterimol/L: 17.3184 
 
 Surface and Volume Properties
  Accessible surface: 663.781  Positive charged surface: 431.641  Negative charged surface: 223.95  Volume: 360.5
  Hydrophobic surface: 529.788  Hydrophilic surface: 133.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02387033
NCID-ZINC04428781