MMsINC Database Search


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MMsINC code: MMs00768212

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC(O\N=C(\N)/c1cc(ccc1)C)=O)c1ccccc1C

InChI:

InChI=1/C17H18N2O3/c1-12-6-5-8-14(10-12)17(18)19-22-16(20)11-21-15-9-4-3-7-13(15)2/h3-10H,11H2,1-2H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.242 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.63944	SlogP: 2.54594	Reactive groups: 0

Topological Properties
Globularity: 0.0045264	Sterimol/B1: 2.50892	Sterimol/B2: 2.51233	Sterimol/B3: 3.69917
Sterimol/B4: 5.39968	Sterimol/L: 19.3152

Surface and Volume Properties
Accessible surface: 584.541	Positive charged surface: 354.184	Negative charged surface: 230.356	Volume: 294.375
Hydrophobic surface: 475.033	Hydrophilic surface: 109.508

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.