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ASINEX-ZINC02205223

 MMsINC code: MMs00265208
Type: Ionized
Formula: C18H21ClN5O3+
SMILES:   Clc1cc(ccc1)Cn1c2c(nc1C[NH+]1CCOCC1)N(C)C(=O)NC2=O
InChI:   InChI=1/C18H20ClN5O3/c1-22-16-15(17(25)21-18(22)26)24(10-12-3-2-4-13(19)9-12)14(20-16)11-23-5-7-27-8-6-23/h2-4,9H,5-8,10-11H2,1H3,(H,21,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.851 g/mol  logS: -3.26687  SlogP: 0.8323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18648  Sterimol/B1: 2.60545  Sterimol/B2: 4.03282  Sterimol/B3: 5.41554
  Sterimol/B4: 7.15831  Sterimol/L: 14.1408 
 
 Surface and Volume Properties
  Accessible surface: 573.194  Positive charged surface: 391.889  Negative charged surface: 181.304  Volume: 352.875
  Hydrophobic surface: 409.099  Hydrophilic surface: 164.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00265207
ASINEX-ZINC02205223