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NCID-ZINC01763367

 MMsINC code: MMs02368476
Type: Neutral
Formula: C20H25ClN4O
SMILES:   Clc1cc2nc3c(nc(OC)cc3)c(NCCCN(CC)CC)c2cc1
InChI:   InChI=1/C20H25ClN4O/c1-4-25(5-2)12-6-11-22-19-15-8-7-14(21)13-17(15)23-16-9-10-18(26-3)24-20(16)19/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.9 g/mol  logS: -4.17723  SlogP: 4.5888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902862  Sterimol/B1: 2.30692  Sterimol/B2: 4.69237  Sterimol/B3: 6.01619
  Sterimol/B4: 8.07768  Sterimol/L: 16.2121 
 
 Surface and Volume Properties
  Accessible surface: 651.872  Positive charged surface: 422.46  Negative charged surface: 224.301  Volume: 365.375
  Hydrophobic surface: 534.991  Hydrophilic surface: 116.881
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02368477
NCID-ZINC01763367