MMsINC Database Search


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MMsINC code: MMs02023511

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)c2c3c([nH]c2C)cccc3)cc1)CC

InChI:

InChI=1/C20H18N2O4/c1-3-26-20(25)13-8-10-14(11-9-13)22-19(24)18(23)17-12(2)21-16-7-5-4-6-15(16)17/h4-11,21H,3H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7377 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.99845	SlogP: 3.47442	Reactive groups: 0

Topological Properties
Globularity: 0.0528578	Sterimol/B1: 3.6055	Sterimol/B2: 4.3386	Sterimol/B3: 4.5189
Sterimol/B4: 6.12044	Sterimol/L: 19.5132

Surface and Volume Properties
Accessible surface: 630.31	Positive charged surface: 364.348	Negative charged surface: 261.754	Volume: 332.25
Hydrophobic surface: 476.62	Hydrophilic surface: 153.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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.