MMsINC Database Search


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MMsINC code: MMs00694513

Type: Tautomer
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)c1cc(ccc1C)C)c1ncccc1

InChI:

InChI=1/C25H22N2O4/c1-15-7-8-16(2)19(14-15)23(28)21-22(17-9-11-18(31-3)12-10-17)27(25(30)24(21)29)20-6-4-5-13-26-20/h4-14,21-22H,1-3H3/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.64 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -5.63614	SlogP: 3.95864	Reactive groups: 0

Topological Properties
Globularity: 0.134007	Sterimol/B1: 3.01817	Sterimol/B2: 4.81489	Sterimol/B3: 5.80247
Sterimol/B4: 8.02641	Sterimol/L: 15.9771

Surface and Volume Properties
Accessible surface: 684.857	Positive charged surface: 417.85	Negative charged surface: 267.007	Volume: 393.5
Hydrophobic surface: 585.459	Hydrophilic surface: 99.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00694511
CHEMBRIDGE-ZINC01481097