MMsINC Database Search


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MMsINC code: MMs00898142

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O=C1N2C(=Nc3c1cccc3)C(=CC=C2)C(=O)N1CCN(CC1)c1cc(ccc1C)C

InChI:

InChI=1/C25H24N4O2/c1-17-9-10-18(2)22(16-17)27-12-14-28(15-13-27)24(30)20-7-5-11-29-23(20)26-21-8-4-3-6-19(21)25(29)31/h3-11,16H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.602 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -5.59384	SlogP: 3.59174	Reactive groups: 0

Topological Properties
Globularity: 0.107709	Sterimol/B1: 2.35118	Sterimol/B2: 3.20491	Sterimol/B3: 4.96473
Sterimol/B4: 9.47757	Sterimol/L: 15.5021

Surface and Volume Properties
Accessible surface: 666.495	Positive charged surface: 413.626	Negative charged surface: 252.87	Volume: 401.375
Hydrophobic surface: 582.7	Hydrophilic surface: 83.795

Pharmacophoric Properties
Hydrogen bond donors: 0	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.