MMsINC Database Search


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MMsINC code: MMs02750936

Type: Neutral
Formula: C₂₅H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.348 kcal/mol

Physical Properties
Molecular Weight: 377.447 g/mol	logS: -8.49858	SlogP: 5.94382	Reactive groups: 0

Topological Properties
Globularity: 0.00999487	Sterimol/B1: 2.2999	Sterimol/B2: 2.5034	Sterimol/B3: 2.98048
Sterimol/B4: 10.5345	Sterimol/L: 19.5429

Surface and Volume Properties
Accessible surface: 668.16	Positive charged surface: 356.766	Negative charged surface: 300.484	Volume: 367.875
Hydrophobic surface: 604.121	Hydrophilic surface: 64.039

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.