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PHARMEK-ZINC01274502

 MMsINC code: MMs02620328
Type: Neutral
Formula: C18H25N3O4
SMILES:   O(C)c1cc(ccc1OC)CCN=C1NC(=O)C(CC)(CC)C(=O)N1
InChI:   InChI=1/C18H25N3O4/c1-5-18(6-2)15(22)20-17(21-16(18)23)19-10-9-12-7-8-13(24-3)14(11-12)25-4/h7-8,11H,5-6,9-10H2,1-4H3,(H2,19,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -3.86859  SlogP: 1.65467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814562  Sterimol/B1: 2.66142  Sterimol/B2: 3.84355  Sterimol/B3: 5.46293
  Sterimol/B4: 5.88761  Sterimol/L: 17.4677 
 
 Surface and Volume Properties
  Accessible surface: 612.158  Positive charged surface: 438.96  Negative charged surface: 173.198  Volume: 336.75
  Hydrophobic surface: 454.568  Hydrophilic surface: 157.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.