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CHEMBLOCK-ZINC02513598

 MMsINC code: MMs00532750
Type: Neutral
Formula: C18H23ClN4O
SMILES:   Clc1n(nc(C)c1CNCCc1c2cc(OC)ccc2[nH]c1C)C
InChI:   InChI=1/C18H23ClN4O/c1-11-14(15-9-13(24-4)5-6-17(15)21-11)7-8-20-10-16-12(2)22-23(3)18(16)19/h5-6,9,20-21H,7-8,10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.862 g/mol  logS: -3.29741  SlogP: 4.13811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304907  Sterimol/B1: 2.22636  Sterimol/B2: 2.65569  Sterimol/B3: 3.50755
  Sterimol/B4: 9.81332  Sterimol/L: 16.8291 
 
 Surface and Volume Properties
  Accessible surface: 636.619  Positive charged surface: 428.861  Negative charged surface: 202.763  Volume: 337.625
  Hydrophobic surface: 561.685  Hydrophilic surface: 74.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00532751
CHEMBLOCK-ZINC02513598