MMsINC Database Search


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MMsINC code: MMs00106950

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)Nc1ccc(cc1)C

InChI:

InChI=1/C19H20N4O/c1-14-6-8-15(9-7-14)20-19-21-17-5-3-2-4-16(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)=115.557 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -5.36055	SlogP: 3.51842	Reactive groups: 0

Topological Properties
Globularity: 0.0563331	Sterimol/B1: 3.57668	Sterimol/B2: 3.68065	Sterimol/B3: 4.20952
Sterimol/B4: 6.71314	Sterimol/L: 15.9534

Surface and Volume Properties
Accessible surface: 582.735	Positive charged surface: 408.873	Negative charged surface: 170.465	Volume: 315
Hydrophobic surface: 513.523	Hydrophilic surface: 69.212

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.