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ASINEX-ZINC02205223

 MMsINC code: MMs00265207
Type: Neutral
Formula: C18H20ClN5O3
SMILES:   Clc1cc(ccc1)Cn1c2c(nc1CN1CCOCC1)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.843 g/mol  logS: -3.29126  SlogP: 2.2494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188058  Sterimol/B1: 2.20351  Sterimol/B2: 3.28651  Sterimol/B3: 4.81314
  Sterimol/B4: 9.70592  Sterimol/L: 14.1062 
 
 Surface and Volume Properties
  Accessible surface: 571.613  Positive charged surface: 384.397  Negative charged surface: 187.217  Volume: 345.125
  Hydrophobic surface: 421.224  Hydrophilic surface: 150.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00265208
ASINEX-ZINC02205223