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IBS-ZINC02201514

 MMsINC code: MMs01800762
Type: Neutral
Formula: C20H25ClN5+
SMILES:   Clc1ccc(cc1)-c1c2n(nc1C)C(N1CC[NH+](CC1)CC)=CC(=N2)C
InChI:   InChI=1/C20H24ClN5/c1-4-24-9-11-25(12-10-24)18-13-14(2)22-20-19(15(3)23-26(18)20)16-5-7-17(21)8-6-16/h5-8,13H,4,9-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.908 g/mol  logS: -4.98686  SlogP: 2.63672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563449  Sterimol/B1: 3.05222  Sterimol/B2: 3.38529  Sterimol/B3: 3.53601
  Sterimol/B4: 8.42804  Sterimol/L: 18.5831 
 
 Surface and Volume Properties
  Accessible surface: 650.395  Positive charged surface: 430.053  Negative charged surface: 220.343  Volume: 367.75
  Hydrophobic surface: 582.187  Hydrophilic surface: 68.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01800763
IBS-ZINC02201514