MMsINC Database Search


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MMsINC code: MMs00066362

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

Oc1cc(O)c(cc1-c1n[nH]c(C)c1-c1nc2c(n1C)cccc2)CC

InChI:

InChI=1/C20H20N4O2/c1-4-12-9-13(17(26)10-16(12)25)19-18(11(2)22-23-19)20-21-14-7-5-6-8-15(14)24(20)3/h5-10,25-26H,4H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9739 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -5.48065	SlogP: 4.27159	Reactive groups: 0

Topological Properties
Globularity: 0.190022	Sterimol/B1: 3.21756	Sterimol/B2: 3.30532	Sterimol/B3: 5.10988
Sterimol/B4: 9.2053	Sterimol/L: 12.2604

Surface and Volume Properties
Accessible surface: 573.704	Positive charged surface: 358.194	Negative charged surface: 215.51	Volume: 337.25
Hydrophobic surface: 396.455	Hydrophilic surface: 177.249

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.