MMsINC Database Search


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MMsINC code: MMs02202228

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1ncnc(c1)-c1ccc(NC(=O)C)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8748 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.497	SlogP: 3.7274	Reactive groups: 0

Topological Properties
Globularity: 0.00654259	Sterimol/B1: 2.14578	Sterimol/B2: 2.61695	Sterimol/B3: 2.97497
Sterimol/B4: 8.66371	Sterimol/L: 20.7574

Surface and Volume Properties
Accessible surface: 623.772	Positive charged surface: 367.234	Negative charged surface: 246.035	Volume: 333.75
Hydrophobic surface: 459.155	Hydrophilic surface: 164.617

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.