MMsINC Database Search


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MMsINC code: MMs03899497

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1c(cccc1C)C(C)C)c1nc2n(c1)C=CC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1013 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.09001	SlogP: 4.06472	Reactive groups: 0

Topological Properties
Globularity: 0.0944796	Sterimol/B1: 2.32951	Sterimol/B2: 3.31626	Sterimol/B3: 4.32161
Sterimol/B4: 8.15862	Sterimol/L: 15.8064

Surface and Volume Properties
Accessible surface: 553.503	Positive charged surface: 321.93	Negative charged surface: 231.573	Volume: 297.25
Hydrophobic surface: 455.518	Hydrophilic surface: 97.985

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.