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ASINEX-ZINC00904177

 MMsINC code: MMs00213919
Type: Neutral
Formula: C18H18ClN3O
SMILES:   ClC=1C=Cc2n(C=1)c(NC1CCCC1)c(n2)-c1ccccc1O
InChI:   InChI=1/C18H18ClN3O/c19-12-9-10-16-21-17(14-7-3-4-8-15(14)23)18(22(16)11-12)20-13-5-1-2-6-13/h3-4,7-11,13,20,23H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.815 g/mol  logS: -4.54342  SlogP: 4.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462892  Sterimol/B1: 2.70509  Sterimol/B2: 3.29897  Sterimol/B3: 3.43682
  Sterimol/B4: 8.94216  Sterimol/L: 13.7239 
 
 Surface and Volume Properties
  Accessible surface: 542.952  Positive charged surface: 306.132  Negative charged surface: 236.82  Volume: 304
  Hydrophobic surface: 489.778  Hydrophilic surface: 53.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.