MMsINC Database Search


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MMsINC code: MMs01892920

Type: Neutral
Formula: C₂₅H₁₉N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)\C=C\c1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

InChI=1/C25H19N3O/c1-17-19(20-11-5-7-13-22(20)26-17)15-16-24-27-23-14-8-6-12-21(23)25(29)28(24)18-9-3-2-4-10-18/h2-16,26H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.486 kcal/mol

Physical Properties
Molecular Weight: 377.447 g/mol	logS: -6.78633	SlogP: 5.88012	Reactive groups: 0

Topological Properties
Globularity: 0.109533	Sterimol/B1: 2.30449	Sterimol/B2: 5.5249	Sterimol/B3: 6.5313
Sterimol/B4: 7.74938	Sterimol/L: 16.563

Surface and Volume Properties
Accessible surface: 644.541	Positive charged surface: 359.756	Negative charged surface: 279.527	Volume: 371.75
Hydrophobic surface: 575.359	Hydrophilic surface: 69.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.