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CHEMBRIDGE-ZINC04806881

 MMsINC code: MMs00787616
Type: Neutral
Formula: C20H21ClN4O2
SMILES:   Clc1ccc(cc1)C(=O)Nc1nc2c(n1CCN1CCOCC1)cccc2
InChI:   InChI=1/C20H21ClN4O2/c21-16-7-5-15(6-8-16)19(26)23-20-22-17-3-1-2-4-18(17)25(20)10-9-24-11-13-27-14-12-24/h1-8H,9-14H2,(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.867 g/mol  logS: -5.19398  SlogP: 3.5406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550087  Sterimol/B1: 2.51095  Sterimol/B2: 3.23569  Sterimol/B3: 3.43703
  Sterimol/B4: 11.4518  Sterimol/L: 15.8815 
 
 Surface and Volume Properties
  Accessible surface: 651.747  Positive charged surface: 391.881  Negative charged surface: 259.866  Volume: 358
  Hydrophobic surface: 574.382  Hydrophilic surface: 77.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00787617
CHEMBRIDGE-ZINC04806881