MMsINC Database Search


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MMsINC code: MMs02610300

Type: Neutral
Formula: C₂₄H₂₂N₄

SMILES:

n1c(cc(nc1C)NC(C)c1ccccc1)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C24H22N4/c1-17(19-9-5-3-6-10-19)26-24-14-23(27-18(2)28-24)22-13-21(15-25-16-22)20-11-7-4-8-12-20/h3-17H,1-2H3,(H,26,27,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7854 kcal/mol

Physical Properties
Molecular Weight: 366.468 g/mol	logS: -6.04628	SlogP: 5.78262	Reactive groups: 0

Topological Properties
Globularity: 0.0271918	Sterimol/B1: 2.03093	Sterimol/B2: 3.19527	Sterimol/B3: 4.14895
Sterimol/B4: 8.93325	Sterimol/L: 20.6028

Surface and Volume Properties
Accessible surface: 672.01	Positive charged surface: 390.44	Negative charged surface: 265.357	Volume: 375.375
Hydrophobic surface: 583.604	Hydrophilic surface: 88.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.