MMsINC Database Search


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MMsINC code: MMs02499739

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O1C(C(N=C1c1cc(cnc1)C(OCC)=O)COC)c1ccccc1

InChI:

InChI=1/C19H20N2O4/c1-3-24-19(22)15-9-14(10-20-11-15)18-21-16(12-23-2)17(25-18)13-7-5-4-6-8-13/h4-11,16-17H,3,12H2,1-2H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9794 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.37156	SlogP: 2.8869	Reactive groups: 0

Topological Properties
Globularity: 0.0500238	Sterimol/B1: 3.84662	Sterimol/B2: 4.04445	Sterimol/B3: 4.57418
Sterimol/B4: 6.19384	Sterimol/L: 19.2164

Surface and Volume Properties
Accessible surface: 622.118	Positive charged surface: 453.105	Negative charged surface: 169.013	Volume: 328.375
Hydrophobic surface: 518.185	Hydrophilic surface: 103.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.