MMsINC Database Search


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MMsINC code: MMs02214776

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[n+]1(cc(ccc1)CC)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H19N2/c1-2-14-6-5-10-19(13-14)11-9-15-12-18-17-8-4-3-7-16(15)17/h3-8,10,12-13,18H,2,9,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0836 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -2.79132	SlogP: 3.52684	Reactive groups: 0

Topological Properties
Globularity: 0.0310765	Sterimol/B1: 2.1814	Sterimol/B2: 3.4076	Sterimol/B3: 3.82016
Sterimol/B4: 5.9683	Sterimol/L: 16.0974

Surface and Volume Properties
Accessible surface: 518.154	Positive charged surface: 344.31	Negative charged surface: 169.557	Volume: 273
Hydrophobic surface: 420.925	Hydrophilic surface: 97.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.