MMsINC Database Search


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MMsINC code: MMs00401992

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C)c1ccccc1C(=O)N\C(=C\c1ccccc1)\C(=O)NCCO

InChI:

InChI=1/C19H20N2O4/c1-25-17-10-6-5-9-15(17)18(23)21-16(19(24)20-11-12-22)13-14-7-3-2-4-8-14/h2-10,13,22H,11-12H2,1H3,(H,20,24)(H,21,23)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.314 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.89069	SlogP: 1.5746	Reactive groups: 0

Topological Properties
Globularity: 0.145709	Sterimol/B1: 2.41714	Sterimol/B2: 3.70737	Sterimol/B3: 6.6553
Sterimol/B4: 8.56649	Sterimol/L: 14.3278

Surface and Volume Properties
Accessible surface: 597.574	Positive charged surface: 396.831	Negative charged surface: 200.742	Volume: 325.875
Hydrophobic surface: 498.259	Hydrophilic surface: 99.315

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.