MMsINC Database Search


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MMsINC code: MMs02190853

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[n+]1(c2c(n(Cc3ccccc3)c1C)cccc2)CC

InChI:

InChI=1/C17H19N2/c1-3-18-14(2)19(13-15-9-5-4-6-10-15)17-12-8-7-11-16(17)18/h4-12H,3,13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5434 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -3.65561	SlogP: 3.83822	Reactive groups: 0

Topological Properties
Globularity: 0.122772	Sterimol/B1: 2.91456	Sterimol/B2: 3.40812	Sterimol/B3: 3.66787
Sterimol/B4: 7.63926	Sterimol/L: 13.0906

Surface and Volume Properties
Accessible surface: 485.398	Positive charged surface: 306.458	Negative charged surface: 178.94	Volume: 272.25
Hydrophobic surface: 428.19	Hydrophilic surface: 57.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.