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NCID-ZINC04428888

 MMsINC code: MMs02387095
Type: Neutral
Formula: C20H24ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCNCC(O)(C)C)c2cc1
InChI:   InChI=1/C20H24ClN3O2/c1-20(2,25)12-22-8-9-23-19-15-6-4-13(21)10-18(15)24-17-7-5-14(26-3)11-16(17)19/h4-7,10-11,22,25H,8-9,12H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.884 g/mol  logS: -4.62005  SlogP: 3.8224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549705  Sterimol/B1: 2.23759  Sterimol/B2: 4.7302  Sterimol/B3: 6.2363
  Sterimol/B4: 9.41722  Sterimol/L: 16.0359 
 
 Surface and Volume Properties
  Accessible surface: 660.739  Positive charged surface: 416.552  Negative charged surface: 234.486  Volume: 358.625
  Hydrophobic surface: 518.297  Hydrophilic surface: 142.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02387096
NCID-ZINC04428888