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NCID-ZINC04428777

 MMsINC code: MMs02387026
Type: Neutral
Formula: C19H22ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCNCC(O)C)c2cc1
InChI:   InChI=1/C19H22ClN3O2/c1-12(24)11-21-7-8-22-19-15-5-3-13(20)9-18(15)23-17-6-4-14(25-2)10-16(17)19/h3-6,9-10,12,21,24H,7-8,11H2,1-2H3,(H,22,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.857 g/mol  logS: -4.29284  SlogP: 3.4323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402975  Sterimol/B1: 2.86011  Sterimol/B2: 3.44319  Sterimol/B3: 6.14813
  Sterimol/B4: 9.56789  Sterimol/L: 16.0312 
 
 Surface and Volume Properties
  Accessible surface: 633.691  Positive charged surface: 404.744  Negative charged surface: 219.504  Volume: 342.25
  Hydrophobic surface: 496.953  Hydrophilic surface: 136.738
 
 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


MMs02387027
NCID-ZINC04428777