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ENAMINE-ZINC02214633

MMsINC code: MMs01248616

Type: Ionized
Formula: C₂₅H₁₉N₂O₄-

SMILES:

O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C/Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C25H20N2O4/c1-15-11-12-22(16(2)13-15)27-23(28)18-8-4-3-7-17(18)20(24(27)29)14-26-21-10-6-5-9-19(21)25(30)31/h3-14,26H,1-2H3,(H,30,31)/p-1/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.753 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.437 g/mol	logS: -6.49579	SlogP: 3.30694	Reactive groups: 0

Topological Properties
Globularity: 0.0786811	Sterimol/B1: 3.55759	Sterimol/B2: 3.67139	Sterimol/B3: 4.91163
Sterimol/B4: 10.8129	Sterimol/L: 16.8848

Surface and Volume Properties
Accessible surface: 666	Positive charged surface: 342.831	Negative charged surface: 323.17	Volume: 392
Hydrophobic surface: 553.829	Hydrophilic surface: 112.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01248613
ENAMINE-ZINC02214633