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ASINEX-ZINC01331310

 MMsINC code: MMs00237592
Type: Neutral
Formula: C19H21ClN6O
SMILES:   Clc1ccccc1Cn1nnc2c1nc(nc2NCC1OCCC1)C1CC1
InChI:   InChI=1/C19H21ClN6O/c20-15-6-2-1-4-13(15)11-26-19-16(24-25-26)18(21-10-14-5-3-9-27-14)22-17(23-19)12-7-8-12/h1-2,4,6,12,14H,3,5,7-11H2,(H,21,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.871 g/mol  logS: -4.31675  SlogP: 3.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863439  Sterimol/B1: 2.82575  Sterimol/B2: 5.52366  Sterimol/B3: 5.63765
  Sterimol/B4: 6.4497  Sterimol/L: 17.1013 
 
 Surface and Volume Properties
  Accessible surface: 657.814  Positive charged surface: 416.691  Negative charged surface: 241.123  Volume: 355.75
  Hydrophobic surface: 510.48  Hydrophilic surface: 147.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.