MMsINC Database Search


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MMsINC code: MMs00164168

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(CC(OC(=O)C)Cn1c2c(nc1)cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C19H20N2O4/c1-14(22)25-17(12-24-16-7-5-6-15(10-16)23-2)11-21-13-20-18-8-3-4-9-19(18)21/h3-10,13,17H,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8218 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.00922	SlogP: 3.322	Reactive groups: 0

Topological Properties
Globularity: 0.0839365	Sterimol/B1: 1.969	Sterimol/B2: 3.04357	Sterimol/B3: 4.55717
Sterimol/B4: 8.60017	Sterimol/L: 18.1115

Surface and Volume Properties
Accessible surface: 616.031	Positive charged surface: 406.151	Negative charged surface: 209.879	Volume: 329.5
Hydrophobic surface: 553.766	Hydrophilic surface: 62.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.