MMsINC Database Search


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MMsINC code: MMs01631163

Type: Neutral
Formula: C₂₅H₂₀N₂O₄

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1ccccc1C(O)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C25H20N2O4/c1-15-11-12-17(13-16(15)2)27-23(28)19-8-4-3-7-18(19)21(24(27)29)14-26-22-10-6-5-9-20(22)25(30)31/h3-14,26H,1-2H3,(H,30,31)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.147 kcal/mol

Physical Properties
Molecular Weight: 412.445 g/mol	logS: -6.54879	SlogP: 4.64164	Reactive groups: 0

Topological Properties
Globularity: 0.0518973	Sterimol/B1: 3.32457	Sterimol/B2: 4.10944	Sterimol/B3: 4.50995
Sterimol/B4: 10.5404	Sterimol/L: 16.8699

Surface and Volume Properties
Accessible surface: 669.638	Positive charged surface: 371.894	Negative charged surface: 297.745	Volume: 384.625
Hydrophobic surface: 544.17	Hydrophilic surface: 125.468

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01631164
ENAMINE-ZINC05658023