MMsINC Database Search


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MMsINC code: MMs00312858

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(CC(C)C)c1ccc(cc1)C1=NNC(=Nc2c1cc(OC)cc2)c1ccncc1

InChI:

InChI=1/C24H24N4O2/c1-16(2)15-30-19-6-4-17(5-7-19)23-21-14-20(29-3)8-9-22(21)26-24(28-27-23)18-10-12-25-13-11-18/h4-14,16H,15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.015 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -5.45135	SlogP: 4.5589	Reactive groups: 0

Topological Properties
Globularity: 0.0653803	Sterimol/B1: 3.32715	Sterimol/B2: 4.94683	Sterimol/B3: 6.20429
Sterimol/B4: 8.04522	Sterimol/L: 18.6114

Surface and Volume Properties
Accessible surface: 716.176	Positive charged surface: 507.137	Negative charged surface: 209.039	Volume: 396
Hydrophobic surface: 600.392	Hydrophilic surface: 115.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.