MMsINC Database Search


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MMsINC code: MMs00245371

Type: Tautomer
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)CCN(C(=O)c1ccccc1)Cc1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C25H23N3O3/c1-31-20-13-11-18(12-14-20)15-16-28(25(30)19-7-3-2-4-8-19)17-23-26-22-10-6-5-9-21(22)24(29)27-23/h2-14H,15-17H2,1H3,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.74 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -5.60334	SlogP: 4.49547	Reactive groups: 0

Topological Properties
Globularity: 0.0968664	Sterimol/B1: 2.66249	Sterimol/B2: 3.25377	Sterimol/B3: 5.31281
Sterimol/B4: 9.24528	Sterimol/L: 17.4057

Surface and Volume Properties
Accessible surface: 690.21	Positive charged surface: 418.936	Negative charged surface: 265.584	Volume: 401.875
Hydrophobic surface: 561.602	Hydrophilic surface: 128.608

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00245370
ASINEX-ZINC01359010