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CHEMDIV-ZINC06772519

 MMsINC code: MMs01020165
Type: Neutral
Formula: C18H24N2O3
SMILES:   O(CCCC(=O)NC(CC)C)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C18H24N2O3/c1-4-13(2)19-17(21)10-7-11-23-16-12-18(22)20(3)15-9-6-5-8-14(15)16/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,19,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -3.30806  SlogP: 2.7154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315287  Sterimol/B1: 2.15797  Sterimol/B2: 4.08783  Sterimol/B3: 5.45166
  Sterimol/B4: 6.25483  Sterimol/L: 18.1939 
 
 Surface and Volume Properties
  Accessible surface: 614.433  Positive charged surface: 432.157  Negative charged surface: 182.275  Volume: 321.5
  Hydrophobic surface: 492.932  Hydrophilic surface: 121.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.