MMsINC Database Search


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MMsINC code: MMs01039158

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

o1nc(cc1NC(=O)c1ccc(OCCCC)cc1)-c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-2-3-13-24-17-11-9-16(10-12-17)20(23)21-19-14-18(22-25-19)15-7-5-4-6-8-15/h4-12,14H,2-3,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8812 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.80224	SlogP: 4.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0039246	Sterimol/B1: 2.37538	Sterimol/B2: 2.37614	Sterimol/B3: 3.30939
Sterimol/B4: 6.6215	Sterimol/L: 22.3451

Surface and Volume Properties
Accessible surface: 640.132	Positive charged surface: 378.564	Negative charged surface: 261.568	Volume: 333
Hydrophobic surface: 523.479	Hydrophilic surface: 116.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.