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CHEMBLOCK-ZINC00968746

 MMsINC code: MMs00509585
Type: Neutral
Formula: C18H21Cl2N5O
SMILES:   Clc1cc(Nc2nc(nc(Cl)n2)NCCC=2CCCCC=2)ccc1OC
InChI:   InChI=1/C18H21Cl2N5O/c1-26-15-8-7-13(11-14(15)19)22-18-24-16(20)23-17(25-18)21-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,21,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.38039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.306 g/mol  logS: -7.15851  SlogP: 5.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282542  Sterimol/B1: 3.31213  Sterimol/B2: 4.13616  Sterimol/B3: 4.33782
  Sterimol/B4: 4.50433  Sterimol/L: 21.5943 
 
 Surface and Volume Properties
  Accessible surface: 675.488  Positive charged surface: 427.108  Negative charged surface: 248.381  Volume: 354
  Hydrophobic surface: 555.469  Hydrophilic surface: 120.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.