MMsINC Database Search


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MMsINC code: MMs01981692

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1cc(Nc2cc(nc3c2cc(cc3)C(OC)=O)C)ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.006 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.67059	SlogP: 3.86002	Reactive groups: 0

Topological Properties
Globularity: 0.0567008	Sterimol/B1: 2.33962	Sterimol/B2: 2.61879	Sterimol/B3: 5.08191
Sterimol/B4: 8.80191	Sterimol/L: 19.1682

Surface and Volume Properties
Accessible surface: 621.957	Positive charged surface: 417.466	Negative charged surface: 199.27	Volume: 329.875
Hydrophobic surface: 517.104	Hydrophilic surface: 104.853

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.