MMsINC Database Search


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MMsINC code: MMs01958313

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

O(CC(OCC)=O)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C22H16N2O4/c1-2-27-19(25)12-28-13-7-8-18-17(11-13)15-9-10-23-20-14-5-3-4-6-16(14)22(26)24(18)21(15)20/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2661 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -5.84798	SlogP: 3.8003	Reactive groups: 1

Topological Properties
Globularity: 0.0039006	Sterimol/B1: 2.3785	Sterimol/B2: 2.38057	Sterimol/B3: 3.9495
Sterimol/B4: 6.80963	Sterimol/L: 21.2686

Surface and Volume Properties
Accessible surface: 635.798	Positive charged surface: 373.621	Negative charged surface: 244.863	Volume: 341.625
Hydrophobic surface: 509.962	Hydrophilic surface: 125.836

Pharmacophoric Properties
Hydrogen bond donors: 0	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.