MMsINC Database Search


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MMsINC code: MMs00600526

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)Nc1ccccc1C

InChI:

InChI=1/C19H20N4O/c1-14-6-2-4-8-16(14)20-19-21-17-9-5-3-7-15(17)18(22-19)23-10-12-24-13-11-23/h2-9H,10-13H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.363 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -5.0471	SlogP: 3.51842	Reactive groups: 0

Topological Properties
Globularity: 0.0688404	Sterimol/B1: 2.18715	Sterimol/B2: 2.82799	Sterimol/B3: 4.48198
Sterimol/B4: 9.48885	Sterimol/L: 14.9066

Surface and Volume Properties
Accessible surface: 577.668	Positive charged surface: 396.515	Negative charged surface: 177.272	Volume: 314.625
Hydrophobic surface: 518.655	Hydrophilic surface: 59.013

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.