MMsINC Database Search


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MMsINC code: MMs01070109

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C22H20N4O2/c1-14-13-17(22(27)24-18-11-7-8-12-19(18)28-3)20-15(2)25-26(21(20)23-14)16-9-5-4-6-10-16/h4-13H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.6 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -6.01154	SlogP: 4.29824	Reactive groups: 0

Topological Properties
Globularity: 0.089914	Sterimol/B1: 1.969	Sterimol/B2: 3.43189	Sterimol/B3: 5.66548
Sterimol/B4: 8.94669	Sterimol/L: 18.5548

Surface and Volume Properties
Accessible surface: 647.291	Positive charged surface: 408.149	Negative charged surface: 233.737	Volume: 358.5
Hydrophobic surface: 606.745	Hydrophilic surface: 40.546

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.