MMsINC Database Search


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MMsINC code: MMs02928689

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)Nc1cc(ccc1)Cn1nccc1

InChI:

InChI=1/C20H16N4O2/c25-20(18-13-19(26-23-18)16-7-2-1-3-8-16)22-17-9-4-6-15(12-17)14-24-11-5-10-21-24/h1-13H,14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.378 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -4.64727	SlogP: 4.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0495724	Sterimol/B1: 3.37942	Sterimol/B2: 4.08264	Sterimol/B3: 4.37118
Sterimol/B4: 6.42425	Sterimol/L: 18.5897

Surface and Volume Properties
Accessible surface: 627.035	Positive charged surface: 357.911	Negative charged surface: 269.124	Volume: 326.5
Hydrophobic surface: 512.108	Hydrophilic surface: 114.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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.