MMsINC Database Search


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MMsINC code: MMs02920156

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(NCc1cnn(C)c1C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H20N4O/c1-15-17(14-24-26(15)2)13-23-22(27)19-12-21(16-8-4-3-5-9-16)25-20-11-7-6-10-18(19)20/h3-12,14H,13H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2899 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -4.92607	SlogP: 4.49932	Reactive groups: 0

Topological Properties
Globularity: 0.0559866	Sterimol/B1: 2.02246	Sterimol/B2: 6.05821	Sterimol/B3: 6.12614
Sterimol/B4: 7.98629	Sterimol/L: 15.9101

Surface and Volume Properties
Accessible surface: 638.425	Positive charged surface: 392.411	Negative charged surface: 235.485	Volume: 353.5
Hydrophobic surface: 561.059	Hydrophilic surface: 77.366

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.