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COMGENEX-ZINC06764780

 MMsINC code: MMs01200226
Type: Neutral
Formula: C16H19N3O2
SMILES:   O(C)c1ccc(-n2ncc(C(=O)N3CCCC3)c2C)cc1
InChI:   InChI=1/C16H19N3O2/c1-12-15(16(20)18-9-3-4-10-18)11-17-19(12)13-5-7-14(21-2)8-6-13/h5-8,11H,3-4,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -2.49508  SlogP: 2.42532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04052  Sterimol/B1: 1.969  Sterimol/B2: 2.82346  Sterimol/B3: 3.9945
  Sterimol/B4: 5.72621  Sterimol/L: 17.92 
 
 Surface and Volume Properties
  Accessible surface: 536.446  Positive charged surface: 378.296  Negative charged surface: 158.149  Volume: 279.375
  Hydrophobic surface: 471.804  Hydrophilic surface: 64.642
 
 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.