MMsINC Database Search


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MMsINC code: MMs03110647

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(O\N=C(/N)\c1ccc(OC)cc1)=O)c1ccc(cc1)CC

InChI:

InChI=1/C18H20N2O4/c1-3-13-4-8-16(9-5-13)23-12-17(21)24-20-18(19)14-6-10-15(22-2)11-7-14/h4-11H,3,12H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.827 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.04457	SlogP: 2.50007	Reactive groups: 0

Topological Properties
Globularity: 0.00868914	Sterimol/B1: 2.01446	Sterimol/B2: 3.60176	Sterimol/B3: 4.25932
Sterimol/B4: 4.58976	Sterimol/L: 22.1169

Surface and Volume Properties
Accessible surface: 635.205	Positive charged surface: 417.929	Negative charged surface: 217.276	Volume: 319
Hydrophobic surface: 484.312	Hydrophilic surface: 150.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.