MMsINC Database Search


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MMsINC code: MMs00838919

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

o1nc(nc1CNc1cc(cc(c1)C)C)-c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O/c1-12-4-6-15(7-5-12)18-20-17(22-21-18)11-19-16-9-13(2)8-14(3)10-16/h4-10,19H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8929 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -6.16985	SlogP: 4.54036	Reactive groups: 0

Topological Properties
Globularity: 0.0464657	Sterimol/B1: 2.98941	Sterimol/B2: 4.41745	Sterimol/B3: 4.94072
Sterimol/B4: 4.97414	Sterimol/L: 18.383

Surface and Volume Properties
Accessible surface: 594.338	Positive charged surface: 350.008	Negative charged surface: 244.33	Volume: 299.625
Hydrophobic surface: 519.693	Hydrophilic surface: 74.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.