MMsINC Database Search


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MMsINC code: MMs01292219

Type: Neutral
Formula: C₂₆H₂₃N₃

SMILES:

n1c2c(nc(c1-c1ccccc1)-c1ccccc1)cc1N(C)C(=C)C(c1c2)(C)C

InChI:

InChI=1/C26H23N3/c1-17-26(2,3)20-15-21-22(16-23(20)29(17)4)28-25(19-13-9-6-10-14-19)24(27-21)18-11-7-5-8-12-18/h5-16H,1H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.268 kcal/mol

Physical Properties
Molecular Weight: 377.491 g/mol	logS: -6.55104	SlogP: 6.2049	Reactive groups: 1

Topological Properties
Globularity: 0.0430929	Sterimol/B1: 2.42936	Sterimol/B2: 3.83412	Sterimol/B3: 4.79964
Sterimol/B4: 7.51947	Sterimol/L: 16.5715

Surface and Volume Properties
Accessible surface: 645.513	Positive charged surface: 408.248	Negative charged surface: 232.93	Volume: 386
Hydrophobic surface: 545.111	Hydrophilic surface: 100.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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.