MMsINC Database Search


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MMsINC code: MMs03791667

Type: Neutral
Formula: C₂₄H₁₈N₄O

SMILES:

O(Cc1ccccc1)c1cc(ccc1)-c1cc(nc(N)c1C#N)-c1ccncc1

InChI:

InChI=1/C24H18N4O/c25-15-22-21(14-23(28-24(22)26)18-9-11-27-12-10-18)19-7-4-8-20(13-19)29-16-17-5-2-1-3-6-17/h1-14H,16H2,(H2,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.356 kcal/mol

Physical Properties
Molecular Weight: 378.435 g/mol	logS: -5.89151	SlogP: 5.10988	Reactive groups: 0

Topological Properties
Globularity: 0.066243	Sterimol/B1: 3.01825	Sterimol/B2: 5.18262	Sterimol/B3: 5.53141
Sterimol/B4: 5.86167	Sterimol/L: 19.935

Surface and Volume Properties
Accessible surface: 678.325	Positive charged surface: 399.345	Negative charged surface: 268.858	Volume: 371.25
Hydrophobic surface: 514.38	Hydrophilic surface: 163.945

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.