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CHEMDIV-ZINC03589504

 MMsINC code: MMs00911169
Type: Neutral
Formula: C20H27ClN5+
SMILES:   Clc1ccc(cc1)-c1c2n(nc1C)C(NCC[NH+](CC)CC)=CC(=N2)C
InChI:   InChI=1/C20H26ClN5/c1-5-25(6-2)12-11-22-18-13-14(3)23-20-19(15(4)24-26(18)20)16-7-9-17(21)10-8-16/h7-10,13,22H,5-6,11-12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.924 g/mol  logS: -5.03428  SlogP: 2.93062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420545  Sterimol/B1: 2.04445  Sterimol/B2: 5.29311  Sterimol/B3: 5.44342
  Sterimol/B4: 5.8776  Sterimol/L: 20.6994 
 
 Surface and Volume Properties
  Accessible surface: 692.732  Positive charged surface: 439.977  Negative charged surface: 252.755  Volume: 379.75
  Hydrophobic surface: 593.326  Hydrophilic surface: 99.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00911170
CHEMDIV-ZINC03589504