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CHEMDIV-ZINC00174511

 MMsINC code: MMs00835606
Type: Neutral
Formula: C19H18N2O3
SMILES:   O(C(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(cc1)C)C
InChI:   InChI=1/C19H18N2O3/c1-12-8-10-13(11-9-12)15-16(20-21-17(15)19(23)24-2)18(22)14-6-4-3-5-7-14/h3-11,15-16,20H,1-2H3/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.54806  SlogP: 2.46232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144855  Sterimol/B1: 2.02772  Sterimol/B2: 3.74832  Sterimol/B3: 3.84454
  Sterimol/B4: 9.67558  Sterimol/L: 14.7841 
 
 Surface and Volume Properties
  Accessible surface: 569.6  Positive charged surface: 355.283  Negative charged surface: 214.317  Volume: 312.125
  Hydrophobic surface: 448.526  Hydrophilic surface: 121.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.