MMsINC Database Search


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MMsINC code: MMs02107958

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/OC(=O)CC(C)C)c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-13(2)12-17(22)24-20-18-15-10-6-7-11-16(15)21(19(18)23)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3/b20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.193 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.52149	SlogP: 3.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0344617	Sterimol/B1: 2.98129	Sterimol/B2: 3.60509	Sterimol/B3: 4.41077
Sterimol/B4: 5.46746	Sterimol/L: 18.3172

Surface and Volume Properties
Accessible surface: 588.587	Positive charged surface: 342.659	Negative charged surface: 245.929	Volume: 313.625
Hydrophobic surface: 458.972	Hydrophilic surface: 129.615

Pharmacophoric Properties
Hydrogen bond donors: 0	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.