MMsINC Database Search


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MMsINC code: MMs02310850

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1ccccc1CCC(CCc1ncccc1)(C#N)C

InChI:

InChI=1/C17H19N3/c1-17(14-18,10-8-15-6-2-4-12-19-15)11-9-16-7-3-5-13-20-16/h2-7,12-13H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7732 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -1.778	SlogP: 3.57182	Reactive groups: 0

Topological Properties
Globularity: 0.0753611	Sterimol/B1: 2.16132	Sterimol/B2: 2.70085	Sterimol/B3: 5.371
Sterimol/B4: 6.02602	Sterimol/L: 16.5611

Surface and Volume Properties
Accessible surface: 544.346	Positive charged surface: 341.533	Negative charged surface: 202.813	Volume: 282.875
Hydrophobic surface: 459.59	Hydrophilic surface: 84.756

Pharmacophoric Properties
Hydrogen bond donors: 0	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.