MMsINC Database Search


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MMsINC code: MMs00584365

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1NC(C(C(OCCc2ccccc2)=O)=C(N1)C)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-14-17(19(23)25-13-12-15-8-4-2-5-9-15)18(22-20(24)21-14)16-10-6-3-7-11-16/h2-11,18H,12-13H2,1H3,(H2,21,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0248 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.34693	SlogP: 3.19587	Reactive groups: 0

Topological Properties
Globularity: 0.0909512	Sterimol/B1: 2.27489	Sterimol/B2: 2.5065	Sterimol/B3: 4.75354
Sterimol/B4: 9.1976	Sterimol/L: 16.7895

Surface and Volume Properties
Accessible surface: 584.006	Positive charged surface: 344.752	Negative charged surface: 239.254	Volume: 327.375
Hydrophobic surface: 468.061	Hydrophilic surface: 115.945

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