MMsINC Database Search


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MMsINC code: MMs01980273

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O=C1Nc2c(N(C1)c1nc(c3cc(ccc3n1)C)-c1ccccc1)cccc2

InChI:

InChI=1/C23H18N4O/c1-15-11-12-18-17(13-15)22(16-7-3-2-4-8-16)26-23(25-18)27-14-21(28)24-19-9-5-6-10-20(19)27/h2-13H,14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.094 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -7.70746	SlogP: 4.69542	Reactive groups: 0

Topological Properties
Globularity: 0.0348064	Sterimol/B1: 2.17372	Sterimol/B2: 2.71285	Sterimol/B3: 3.52027
Sterimol/B4: 9.32624	Sterimol/L: 15.1929

Surface and Volume Properties
Accessible surface: 611.216	Positive charged surface: 350.878	Negative charged surface: 253.38	Volume: 350.25
Hydrophobic surface: 505.143	Hydrophilic surface: 106.073

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.