MMsINC Database Search


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MMsINC code: MMs00975713

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(c2c1cnc1c2cc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C25H21N3O3/c1-29-18-9-7-17(8-10-18)28-25-21-14-20(31-3)11-12-23(21)26-15-22(25)24(27-28)16-5-4-6-19(13-16)30-2/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.013 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -6.52033	SlogP: 5.2665	Reactive groups: 0

Topological Properties
Globularity: 0.0305183	Sterimol/B1: 2.10404	Sterimol/B2: 2.64439	Sterimol/B3: 3.76667
Sterimol/B4: 11.7457	Sterimol/L: 18.1873

Surface and Volume Properties
Accessible surface: 682.511	Positive charged surface: 474.501	Negative charged surface: 199.128	Volume: 394.625
Hydrophobic surface: 617.239	Hydrophilic surface: 65.272

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.