MMsINC Database Search


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MMsINC code: MMs00073730

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1ccccc1C

InChI:

InChI=1/C17H19N3O/c1-14-6-2-3-7-15(14)17(21)20-12-10-19(11-13-20)16-8-4-5-9-18-16/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.77 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -2.82265	SlogP: 2.35242	Reactive groups: 0

Topological Properties
Globularity: 0.112037	Sterimol/B1: 2.25614	Sterimol/B2: 2.51959	Sterimol/B3: 5.65902
Sterimol/B4: 6.2273	Sterimol/L: 15.2999

Surface and Volume Properties
Accessible surface: 518.768	Positive charged surface: 356.901	Negative charged surface: 161.868	Volume: 284.625
Hydrophobic surface: 473.728	Hydrophilic surface: 45.04

Pharmacophoric Properties
Hydrogen bond donors: 0	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.