MMsINC Database Search


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MMsINC code: MMs02610265

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

o1cccc1CNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(OC)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0539 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.52102	SlogP: 4.99412	Reactive groups: 0

Topological Properties
Globularity: 0.011801	Sterimol/B1: 2.09446	Sterimol/B2: 2.97488	Sterimol/B3: 3.51412
Sterimol/B4: 9.04116	Sterimol/L: 21.8957

Surface and Volume Properties
Accessible surface: 674.659	Positive charged surface: 418.247	Negative charged surface: 240.199	Volume: 362.5
Hydrophobic surface: 566.059	Hydrophilic surface: 108.6

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.