MMsINC Database Search


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MMsINC code: MMs00780353

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O=C(\C=C/c1cn(nc1-c1cccnc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H19N3O/c1-18-9-11-19(12-10-18)23(28)14-13-21-17-27(22-7-3-2-4-8-22)26-24(21)20-6-5-15-25-16-20/h2-17H,1H3/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.483 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -5.72838	SlogP: 5.13882	Reactive groups: 1

Topological Properties
Globularity: 0.0444679	Sterimol/B1: 2.69666	Sterimol/B2: 3.82501	Sterimol/B3: 6.78261
Sterimol/B4: 8.13118	Sterimol/L: 16.96

Surface and Volume Properties
Accessible surface: 648.033	Positive charged surface: 366.735	Negative charged surface: 281.298	Volume: 368
Hydrophobic surface: 597.769	Hydrophilic surface: 50.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.