MMsINC Database Search


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MMsINC code: MMs00732138

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C20H22N4O/c1-14-7-8-16(13-15(14)2)21-20-22-18-6-4-3-5-17(18)19(23-20)24-9-11-25-12-10-24/h3-8,13H,9-12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.725 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.83447	SlogP: 3.82684	Reactive groups: 0

Topological Properties
Globularity: 0.0552832	Sterimol/B1: 3.32401	Sterimol/B2: 3.95643	Sterimol/B3: 4.79876
Sterimol/B4: 6.04737	Sterimol/L: 15.8841

Surface and Volume Properties
Accessible surface: 606.169	Positive charged surface: 424.269	Negative charged surface: 177.712	Volume: 331.875
Hydrophobic surface: 537.524	Hydrophilic surface: 68.645

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.