MMsINC Database Search


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MMsINC code: MMs03740388

Type: Ionized
Formula: C₂₅H₁₅N₂O₄-

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C25H16N2O4/c1-14-5-4-8-17-20(25(30)31)13-21(26-22(14)17)15-9-11-16(12-10-15)27-23(28)18-6-2-3-7-19(18)24(27)29/h2-13H,1H3,(H,30,31)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.667 kcal/mol

Physical Properties
Molecular Weight: 407.405 g/mol	logS: -7.13263	SlogP: 3.37432	Reactive groups: 0

Topological Properties
Globularity: 0.0119388	Sterimol/B1: 2.34045	Sterimol/B2: 2.37078	Sterimol/B3: 3.84946
Sterimol/B4: 8.98537	Sterimol/L: 20.2439

Surface and Volume Properties
Accessible surface: 645.362	Positive charged surface: 307.759	Negative charged surface: 328.139	Volume: 372.625
Hydrophobic surface: 477.317	Hydrophilic surface: 168.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03740387
PUBCHEM-ZINC06451416