MMsINC Database Search


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MMsINC code: MMs01558810

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O(C)c1cc(ccc1OC)-c1[nH]nc(c1-c1[nH]c2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C24H20N4O2/c1-29-19-13-12-16(14-20(19)30-2)23-21(22(27-28-23)15-8-4-3-5-9-15)24-25-17-10-6-7-11-18(17)26-24/h3-14H,1-2H3,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.588 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -7.8174	SlogP: 5.3042	Reactive groups: 0

Topological Properties
Globularity: 0.088465	Sterimol/B1: 2.52085	Sterimol/B2: 5.3957	Sterimol/B3: 5.59605
Sterimol/B4: 6.89268	Sterimol/L: 16.7657

Surface and Volume Properties
Accessible surface: 654.462	Positive charged surface: 430.385	Negative charged surface: 224.077	Volume: 377.375
Hydrophobic surface: 565.508	Hydrophilic surface: 88.954

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.