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NCID-ZINC01707745

 MMsINC code: MMs02335874
Type: Neutral
Formula: C21H20N2O3
SMILES:   O1C2CC(=O)N3C4C5(CC(=O)N6C5CC(C24)C(=CC1)C6)c1c3cccc1
InChI:   InChI=1/C21H20N2O3/c24-17-8-15-19-12-7-16-21(9-18(25)22(16)10-11(12)5-6-26-15)13-3-1-2-4-14(13)23(17)20(19)21/h1-5,12,15-16,19-20H,6-10H2/t12-,15-,16-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -2.68122  SlogP: 1.6191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191727  Sterimol/B1: 3.24954  Sterimol/B2: 4.31036  Sterimol/B3: 4.81161
  Sterimol/B4: 6.19013  Sterimol/L: 13.2926 
 
 Surface and Volume Properties
  Accessible surface: 497.798  Positive charged surface: 328.715  Negative charged surface: 169.084  Volume: 314.875
  Hydrophobic surface: 369.24  Hydrophilic surface: 128.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.