MMsINC Database Search


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MMsINC code: MMs01963085

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

o1cccc1Cn1c2ncnc(Nc3ccc(OC)cc3)c2c(C)c1C

InChI:

InChI=1/C20H20N4O2/c1-13-14(2)24(11-17-5-4-10-26-17)20-18(13)19(21-12-22-20)23-15-6-8-16(25-3)9-7-15/h4-10,12H,11H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6777 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -5.684	SlogP: 4.70804	Reactive groups: 0

Topological Properties
Globularity: 0.06223	Sterimol/B1: 2.06177	Sterimol/B2: 3.45737	Sterimol/B3: 3.8497
Sterimol/B4: 7.75594	Sterimol/L: 18.277

Surface and Volume Properties
Accessible surface: 609.858	Positive charged surface: 401.681	Negative charged surface: 202.875	Volume: 339.5
Hydrophobic surface: 531.552	Hydrophilic surface: 78.306

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.