MMsINC Database Search


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MMsINC code: MMs03198167

Type: Neutral
Formula: C₂₄H₁₈N₄O

SMILES:

O=C1NC(C(=C(N1)c1ccccc1)c1nc2c(cc1)cccc2)c1ccncc1

InChI:

InChI=1/C24H18N4O/c29-24-27-22(17-7-2-1-3-8-17)21(23(28-24)18-12-14-25-15-13-18)20-11-10-16-6-4-5-9-19(16)26-20/h1-15,23H,(H2,27,28,29)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1035 kcal/mol

Physical Properties
Molecular Weight: 378.435 g/mol	logS: -5.12115	SlogP: 4.6477	Reactive groups: 0

Topological Properties
Globularity: 0.267194	Sterimol/B1: 2.31801	Sterimol/B2: 4.34788	Sterimol/B3: 4.69733
Sterimol/B4: 9.8755	Sterimol/L: 12.9922

Surface and Volume Properties
Accessible surface: 604.772	Positive charged surface: 382.255	Negative charged surface: 220.37	Volume: 365.75
Hydrophobic surface: 495.941	Hydrophilic surface: 108.831

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.