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CHEMDIV-ZINC00119490

 MMsINC code: MMs00833799
Type: Neutral
Formula: C18H20N2O3
SMILES:   O(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)CCC(C)C
InChI:   InChI=1/C18H20N2O3/c1-13(2)9-12-23-18(22)15-3-5-16(6-4-15)20-17(21)14-7-10-19-11-8-14/h3-8,10-11,13H,9,12H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -4.03788  SlogP: 3.5368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173599  Sterimol/B1: 2.2223  Sterimol/B2: 3.66814  Sterimol/B3: 4.21832
  Sterimol/B4: 4.38038  Sterimol/L: 20.5614 
 
 Surface and Volume Properties
  Accessible surface: 603.106  Positive charged surface: 404.614  Negative charged surface: 198.492  Volume: 309.25
  Hydrophobic surface: 469.684  Hydrophilic surface: 133.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.