MMsINC Database Search


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MMsINC code: MMs01071516

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O=C1N(N(c2ncccc12)CC(=O)Nc1ccc(cc1)CC)c1cc(ccc1)CC

InChI:

InChI=1/C24H24N4O2/c1-3-17-10-12-19(13-11-17)26-22(29)16-27-23-21(9-6-14-25-23)24(30)28(27)20-8-5-7-18(4-2)15-20/h5-15H,3-4,16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.065 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -6.22794	SlogP: 4.22684	Reactive groups: 0

Topological Properties
Globularity: 0.128411	Sterimol/B1: 3.27574	Sterimol/B2: 5.34335	Sterimol/B3: 5.39147
Sterimol/B4: 8.45109	Sterimol/L: 17.096

Surface and Volume Properties
Accessible surface: 704.395	Positive charged surface: 453.595	Negative charged surface: 250.801	Volume: 396.625
Hydrophobic surface: 571.477	Hydrophilic surface: 132.918

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.