MMsINC Database Search


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MMsINC code: MMs03653850

Type: Neutral
Formula: C₂₄H₁₈N₄O

SMILES:

O(Cc1ccccc1)c1cc(ccc1)-c1cc(nc(N)c1C#N)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.729 kcal/mol

Physical Properties
Molecular Weight: 378.435 g/mol	logS: -5.86031	SlogP: 5.10988	Reactive groups: 0

Topological Properties
Globularity: 0.059086	Sterimol/B1: 3.17792	Sterimol/B2: 4.32904	Sterimol/B3: 4.81459
Sterimol/B4: 8.849	Sterimol/L: 17.8317

Surface and Volume Properties
Accessible surface: 680.969	Positive charged surface: 397.446	Negative charged surface: 279.192	Volume: 374
Hydrophobic surface: 519.959	Hydrophilic surface: 161.01

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.