MMsINC Database Search


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MMsINC code: MMs00677446

Type: Neutral
Formula: C₂₄H₁₈N₄O

SMILES:

O=C(n1nnc2c1cccc2)c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C24H18N4O/c1-2-16-11-13-17(14-12-16)22-15-19(18-7-3-4-8-20(18)25-22)24(29)28-23-10-6-5-9-21(23)26-27-28/h3-15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.811 kcal/mol

Physical Properties
Molecular Weight: 378.435 g/mol	logS: -7.17874	SlogP: 4.89737	Reactive groups: 0

Topological Properties
Globularity: 0.012326	Sterimol/B1: 2.05935	Sterimol/B2: 3.46539	Sterimol/B3: 4.46069
Sterimol/B4: 10.0116	Sterimol/L: 17.5882

Surface and Volume Properties
Accessible surface: 641.472	Positive charged surface: 327.805	Negative charged surface: 303.31	Volume: 363.375
Hydrophobic surface: 534.294	Hydrophilic surface: 107.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.