MMsINC Database Search


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MMsINC code: MMs00786867

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O1CCN(CC1)C1=C(Nc2cc(O)ccc2)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C20H18N2O4/c23-14-5-3-4-13(12-14)21-17-18(22-8-10-26-11-9-22)20(25)16-7-2-1-6-15(16)19(17)24/h1-7,12,21,23H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.473 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.19868	SlogP: 2.4271	Reactive groups: 1

Topological Properties
Globularity: 0.149583	Sterimol/B1: 2.50392	Sterimol/B2: 3.19623	Sterimol/B3: 4.13396
Sterimol/B4: 10.1941	Sterimol/L: 14.7378

Surface and Volume Properties
Accessible surface: 576.346	Positive charged surface: 377.407	Negative charged surface: 198.939	Volume: 323.75
Hydrophobic surface: 445.839	Hydrophilic surface: 130.507

Pharmacophoric Properties
Hydrogen bond donors: 2	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.