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COMGENEX-ZINC06723926

 MMsINC code: MMs01194668
Type: Neutral
Formula: C18H24ClN3O2
SMILES:   Clc1ccccc1Cn1ccnc1CN(C(=O)C(C)C)CCOC
InChI:   InChI=1/C18H24ClN3O2/c1-14(2)18(23)22(10-11-24-3)13-17-20-8-9-21(17)12-15-6-4-5-7-16(15)19/h4-9,14H,10-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.862 g/mol  logS: -2.8108  SlogP: 3.7486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220557  Sterimol/B1: 2.32135  Sterimol/B2: 4.04415  Sterimol/B3: 5.94697
  Sterimol/B4: 7.08665  Sterimol/L: 13.5268 
 
 Surface and Volume Properties
  Accessible surface: 558.409  Positive charged surface: 388.777  Negative charged surface: 169.633  Volume: 342.125
  Hydrophobic surface: 477.002  Hydrophilic surface: 81.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.