MMsINC Database Search


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MMsINC code: MMs01036368

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NCc1ccccc1)CC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

InChI=1/C24H24N4O/c1-16-21(14-22(29)25-15-19-10-6-4-7-11-19)18(3)28-24(26-16)23(17(2)27-28)20-12-8-5-9-13-20/h4-13H,14-15H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.242 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.78851	SlogP: 5.16842	Reactive groups: 0

Topological Properties
Globularity: 0.0457895	Sterimol/B1: 2.21051	Sterimol/B2: 2.43278	Sterimol/B3: 5.14536
Sterimol/B4: 7.48593	Sterimol/L: 20.5233

Surface and Volume Properties
Accessible surface: 701.914	Positive charged surface: 422.498	Negative charged surface: 279.415	Volume: 387.875
Hydrophobic surface: 641.722	Hydrophilic surface: 60.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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.