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IBS-ZINC05270745

 MMsINC code: MMs01936307
Type: Neutral
Formula: C19H22ClN5O
SMILES:   Clc1ccccc1-c1c2n(nc1)C(NCCN1CCOCC1)=CC(=N2)C
InChI:   InChI=1/C19H22ClN5O/c1-14-12-18(21-6-7-24-8-10-26-11-9-24)25-19(23-14)16(13-22-25)15-4-2-3-5-17(15)20/h2-5,12-13,21H,6-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.872 g/mol  logS: -4.38234  SlogP: 3.0297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379708  Sterimol/B1: 1.969  Sterimol/B2: 3.56114  Sterimol/B3: 4.43185
  Sterimol/B4: 8.1404  Sterimol/L: 19.7441 
 
 Surface and Volume Properties
  Accessible surface: 646.906  Positive charged surface: 450.388  Negative charged surface: 196.519  Volume: 350.5
  Hydrophobic surface: 588.791  Hydrophilic surface: 58.115
 
 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


MMs01936308
IBS-ZINC05270745