MMsINC Database Search


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MMsINC code: MMs03428180

Type: Neutral
Formula: C₂₄H₂₀N₄O

SMILES:

O1c2c(cc(cc2)CC)/C(=N/Nc2[nH]c3c(n2)cccc3)/C=C1c1ccccc1

InChI:

InChI=1/C24H20N4O/c1-2-16-12-13-22-18(14-16)21(15-23(29-22)17-8-4-3-5-9-17)27-28-24-25-19-10-6-7-11-20(19)26-24/h3-15H,2H2,1H3,(H2,25,26,28)/b27-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.716 kcal/mol

Physical Properties
Molecular Weight: 380.451 g/mol	logS: -8.17499	SlogP: 5.37497	Reactive groups: 0

Topological Properties
Globularity: 0.0283344	Sterimol/B1: 2.09517	Sterimol/B2: 2.16541	Sterimol/B3: 4.30974
Sterimol/B4: 10.5133	Sterimol/L: 18.9576

Surface and Volume Properties
Accessible surface: 681.064	Positive charged surface: 387.448	Negative charged surface: 293.616	Volume: 372.25
Hydrophobic surface: 573.524	Hydrophilic surface: 107.54

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.