MMsINC Database Search


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MMsINC code: MMs01946647

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

o1nc(nc1CN(CC)C(=O)Nc1c2c(ccc1)cccc2)-c1ccccc1

InChI:

InChI=1/C22H20N4O2/c1-2-26(15-20-24-21(25-28-20)17-10-4-3-5-11-17)22(27)23-19-14-8-12-16-9-6-7-13-18(16)19/h3-14H,2,15H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1861 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -7.09404	SlogP: 5.2102	Reactive groups: 0

Topological Properties
Globularity: 0.139195	Sterimol/B1: 2.10711	Sterimol/B2: 4.83723	Sterimol/B3: 5.08053
Sterimol/B4: 9.35701	Sterimol/L: 16.2388

Surface and Volume Properties
Accessible surface: 658.508	Positive charged surface: 366.415	Negative charged surface: 281.442	Volume: 360.375
Hydrophobic surface: 566.627	Hydrophilic surface: 91.881

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.