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COMGENEX-ZINC06753852

 MMsINC code: MMs01199840
Type: Neutral
Formula: C17H21N3O2
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)N3CCCC3)c2C)cc1
InChI:   InChI=1/C17H21N3O2/c1-12-16(17(21)19-10-4-5-11-19)13(2)20(18-12)14-6-8-15(22-3)9-7-14/h6-9H,4-5,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -2.80847  SlogP: 2.73374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104434  Sterimol/B1: 2.34857  Sterimol/B2: 3.18264  Sterimol/B3: 5.41738
  Sterimol/B4: 6.75922  Sterimol/L: 17.2831 
 
 Surface and Volume Properties
  Accessible surface: 560.994  Positive charged surface: 385.192  Negative charged surface: 175.803  Volume: 299.375
  Hydrophobic surface: 505.876  Hydrophilic surface: 55.118
 
 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.