MMsINC Database Search


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MMsINC code: MMs00074604

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

Oc1ccccc1CNc1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C17H19N3O/c1-12(2)20-15-9-5-4-8-14(15)19-17(20)18-11-13-7-3-6-10-16(13)21/h3-10,12,21H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7737 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.15716	SlogP: 4.2968	Reactive groups: 0

Topological Properties
Globularity: 0.109375	Sterimol/B1: 2.55653	Sterimol/B2: 2.82711	Sterimol/B3: 4.94794
Sterimol/B4: 7.23073	Sterimol/L: 15.8652

Surface and Volume Properties
Accessible surface: 537.013	Positive charged surface: 328.233	Negative charged surface: 208.78	Volume: 287.125
Hydrophobic surface: 427.222	Hydrophilic surface: 109.791

Pharmacophoric Properties
Hydrogen bond donors: 2	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.