MMsINC Database Search


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MMsINC code: MMs03107803

Type: Neutral
Formula: C₂₅H₂₆N₄O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1nc(nc2c1cccc2)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C25H26N4O2/c1-29(2)19-12-9-17(10-13-19)24-27-22-8-6-5-7-21(22)25(28-24)26-16-18-11-14-20(30-3)15-23(18)31-4/h5-15H,16H2,1-4H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.861 kcal/mol

Physical Properties
Molecular Weight: 414.509 g/mol	logS: -6.72387	SlogP: 5.2585	Reactive groups: 0

Topological Properties
Globularity: 0.0720339	Sterimol/B1: 3.77284	Sterimol/B2: 4.01179	Sterimol/B3: 5.63741
Sterimol/B4: 9.63988	Sterimol/L: 20.2625

Surface and Volume Properties
Accessible surface: 735.48	Positive charged surface: 535.087	Negative charged surface: 189.772	Volume: 413.75
Hydrophobic surface: 681.328	Hydrophilic surface: 54.152

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.