MMsINC Database Search


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MMsINC code: MMs00586380

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1NC(C(C(OC)=O)=C(N1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-12-16(18(22)24-2)17(21-19(23)20-12)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,17H,1-2H3,(H2,20,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2679 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.94394	SlogP: 3.25	Reactive groups: 0

Topological Properties
Globularity: 0.106936	Sterimol/B1: 2.40131	Sterimol/B2: 5.23801	Sterimol/B3: 5.3958
Sterimol/B4: 5.6834	Sterimol/L: 15.761

Surface and Volume Properties
Accessible surface: 552.73	Positive charged surface: 331.375	Negative charged surface: 211.713	Volume: 309.25
Hydrophobic surface: 436.572	Hydrophilic surface: 116.158

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.