MMsINC Database Search


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MMsINC code: MMs00855150

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(N2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C19H19N3O/c23-17-11-5-3-9-15(17)18-20-16-10-4-2-8-14(16)19(21-18)22-12-6-1-7-13-22/h2-5,8-11,23H,1,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.256 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.45095	SlogP: 3.9927	Reactive groups: 0

Topological Properties
Globularity: 0.0738643	Sterimol/B1: 3.09507	Sterimol/B2: 3.56088	Sterimol/B3: 3.6871
Sterimol/B4: 9.45498	Sterimol/L: 14.0489

Surface and Volume Properties
Accessible surface: 549.507	Positive charged surface: 358.98	Negative charged surface: 181.482	Volume: 304.125
Hydrophobic surface: 481.845	Hydrophilic surface: 67.662

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.