MMsINC Database Search


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MMsINC code: MMs00453896

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O=C1N(c2c(-c3nn(Nc4ccccc4)c(c13)C)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.081 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -5.98701	SlogP: 5.02562	Reactive groups: 0

Topological Properties
Globularity: 0.0394582	Sterimol/B1: 1.969	Sterimol/B2: 3.55465	Sterimol/B3: 3.72534
Sterimol/B4: 9.65245	Sterimol/L: 18.2284

Surface and Volume Properties
Accessible surface: 616.654	Positive charged surface: 344.711	Negative charged surface: 271.943	Volume: 355.375
Hydrophobic surface: 557.196	Hydrophilic surface: 59.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.