MMsINC Database Search


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MMsINC code: MMs02794727

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

n1cnc(N2CCc3c(C2)cccc3)cc1-c1ccccc1

InChI:

InChI=1/C19H17N3/c1-2-7-16(8-3-1)18-12-19(21-14-20-18)22-11-10-15-6-4-5-9-17(15)13-22/h1-9,12,14H,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.89 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -4.87336	SlogP: 3.97267	Reactive groups: 0

Topological Properties
Globularity: 0.0276781	Sterimol/B1: 3.05415	Sterimol/B2: 3.19478	Sterimol/B3: 3.32746
Sterimol/B4: 7.11504	Sterimol/L: 16.5909

Surface and Volume Properties
Accessible surface: 539.326	Positive charged surface: 334.7	Negative charged surface: 199.091	Volume: 291.125
Hydrophobic surface: 470.993	Hydrophilic surface: 68.333

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.