MMsINC Database Search


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MMsINC code: MMs02611611

Type: Neutral
Formula: C₂₅H₁₉N₃O₃

SMILES:

o1c2c(cc1-c1c3nc(ccc3cnc1)C(=O)NCc1ccccc1OC)cccc2

InChI:

InChI=1/C25H19N3O3/c1-30-21-8-4-3-7-17(21)14-27-25(29)20-11-10-18-13-26-15-19(24(18)28-20)23-12-16-6-2-5-9-22(16)31-23/h2-13,15H,14H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.871 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -6.67312	SlogP: 5.248	Reactive groups: 0

Topological Properties
Globularity: 0.158367	Sterimol/B1: 2.36553	Sterimol/B2: 4.52144	Sterimol/B3: 7.23413
Sterimol/B4: 8.37933	Sterimol/L: 15.1954

Surface and Volume Properties
Accessible surface: 641.141	Positive charged surface: 419.707	Negative charged surface: 211.409	Volume: 389.125
Hydrophobic surface: 554.534	Hydrophilic surface: 86.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.