MMsINC Database Search


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MMsINC code: MMs01025585

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C20H18N4O2/c1-22(13-15-7-3-2-4-8-15)18(25)14-24-19-16(9-5-11-21-19)23-12-6-10-17(23)20(24)26/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -2.80499	SlogP: 2.7575	Reactive groups: 0

Topological Properties
Globularity: 0.10552	Sterimol/B1: 2.27237	Sterimol/B2: 2.5616	Sterimol/B3: 5.11166
Sterimol/B4: 7.96867	Sterimol/L: 16.1217

Surface and Volume Properties
Accessible surface: 586.339	Positive charged surface: 357.166	Negative charged surface: 229.173	Volume: 333.625
Hydrophobic surface: 489.485	Hydrophilic surface: 96.854

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.