MMsINC Database Search


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MMsINC code: MMs01717982

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(c1ccccc1NC(=O)c1cccnc1OCC)c1ccccc1

InChI:

InChI=1/C20H18N2O3/c1-2-24-20-16(11-8-14-21-20)19(23)22-17-12-6-7-13-18(17)25-15-9-4-3-5-10-15/h3-14H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.343 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.56829	SlogP: 4.5249	Reactive groups: 0

Topological Properties
Globularity: 0.0574356	Sterimol/B1: 3.14128	Sterimol/B2: 3.95477	Sterimol/B3: 4.27805
Sterimol/B4: 7.71753	Sterimol/L: 17.4896

Surface and Volume Properties
Accessible surface: 615.49	Positive charged surface: 400.287	Negative charged surface: 215.202	Volume: 323.5
Hydrophobic surface: 550.1	Hydrophilic surface: 65.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.