MMsINC Database Search


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MMsINC code: MMs02116886

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(C)c1ccnc(-n2cccc2\C=N\OCc2ccc(cc2)C)c1C#N

InChI:

InChI=1/C20H18N4O2/c1-15-5-7-16(8-6-15)14-26-23-13-17-4-3-11-24(17)20-18(12-21)19(25-2)9-10-22-20/h3-11,13H,14H2,1-2H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.79 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.6288	SlogP: 3.8781	Reactive groups: 0

Topological Properties
Globularity: 0.0490281	Sterimol/B1: 3.40853	Sterimol/B2: 3.87899	Sterimol/B3: 3.92074
Sterimol/B4: 8.45846	Sterimol/L: 18.3833

Surface and Volume Properties
Accessible surface: 653.663	Positive charged surface: 419.255	Negative charged surface: 234.407	Volume: 339.75
Hydrophobic surface: 523.491	Hydrophilic surface: 130.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.