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COMGENEX-ZINC06771423

 MMsINC code: MMs01204385
Type: Neutral
Formula: C19H25N3O2
SMILES:   O(C)c1ccc(-n2nc(CC)c(C(=O)N3CCCC3)c2CC)cc1
InChI:   InChI=1/C19H25N3O2/c1-4-16-18(19(23)21-12-6-7-13-21)17(5-2)22(20-16)14-8-10-15(24-3)11-9-14/h8-11H,4-7,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -3.21201  SlogP: 3.24164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108722  Sterimol/B1: 2.30414  Sterimol/B2: 4.08834  Sterimol/B3: 4.50571
  Sterimol/B4: 8.12364  Sterimol/L: 17.2427 
 
 Surface and Volume Properties
  Accessible surface: 586.095  Positive charged surface: 422.834  Negative charged surface: 163.261  Volume: 334
  Hydrophobic surface: 498.235  Hydrophilic surface: 87.86
 
 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.