MMsINC Database Search


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MMsINC code: MMs03109345

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O(C)c1ccccc1CNc1ncnc2c1cc(cc2)-c1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C25H24N4O2/c1-29(2)25(30)18-10-8-17(9-11-18)19-12-13-22-21(14-19)24(28-16-27-22)26-15-20-6-4-5-7-23(20)31-3/h4-14,16H,15H2,1-3H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.744 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -6.52694	SlogP: 4.8857	Reactive groups: 0

Topological Properties
Globularity: 0.0763656	Sterimol/B1: 3.82976	Sterimol/B2: 4.24292	Sterimol/B3: 5.44262
Sterimol/B4: 9.32772	Sterimol/L: 16.9531

Surface and Volume Properties
Accessible surface: 709.93	Positive charged surface: 484.893	Negative charged surface: 209.654	Volume: 406.875
Hydrophobic surface: 594.759	Hydrophilic surface: 115.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.