MMsINC Database Search


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MMsINC code: MMs00189698

Type: Neutral
Formula: C₂₅H₁₄N₂O₅

SMILES:

O(C(=O)c1cccnc1)c1cc2c(-c3c(cc(OC(=O)c4cccnc4)cc3)C2=O)cc1

InChI:

InChI=1/C25H14N2O5/c28-23-21-11-17(31-24(29)15-3-1-9-26-13-15)5-7-19(21)20-8-6-18(12-22(20)23)32-25(30)16-4-2-10-27-14-16/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.528 kcal/mol

Physical Properties
Molecular Weight: 422.396 g/mol	logS: -5.95041	SlogP: 4.1264	Reactive groups: 0

Topological Properties
Globularity: 0.0238579	Sterimol/B1: 2.63342	Sterimol/B2: 3.90371	Sterimol/B3: 4.42422
Sterimol/B4: 4.81495	Sterimol/L: 24.2336

Surface and Volume Properties
Accessible surface: 699.472	Positive charged surface: 417.304	Negative charged surface: 270.313	Volume: 381.125
Hydrophobic surface: 558.808	Hydrophilic surface: 140.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.