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MMsINC code: MMs03256095

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O(C)c1cc2nc(N\N=C(\c3ccccc3)/c3ncccc3)cc(c2cc1)C

InChI:

InChI=1/C23H20N4O/c1-16-14-22(25-21-15-18(28-2)11-12-19(16)21)26-27-23(17-8-4-3-5-9-17)20-10-6-7-13-24-20/h3-15H,1-2H3,(H,25,26)/b27-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.222 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -5.39249	SlogP: 4.81132	Reactive groups: 0

Topological Properties
Globularity: 0.0175809	Sterimol/B1: 2.22282	Sterimol/B2: 3.01381	Sterimol/B3: 3.36093
Sterimol/B4: 9.98092	Sterimol/L: 16.8561

Surface and Volume Properties
Accessible surface: 659.609	Positive charged surface: 411.844	Negative charged surface: 241.971	Volume: 366.375
Hydrophobic surface: 601.826	Hydrophilic surface: 57.783

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.