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MMsINC code: MMs00845104

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1CCC)cccc2

InChI:

InChI=1/C17H18N2/c1-2-8-17-18-15-11-6-7-12-16(15)19(17)13-14-9-4-3-5-10-14/h3-7,9-12H,2,8,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5089 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -4.15138	SlogP: 3.72257	Reactive groups: 0

Topological Properties
Globularity: 0.154292	Sterimol/B1: 2.29401	Sterimol/B2: 3.37571	Sterimol/B3: 3.5499
Sterimol/B4: 9.03896	Sterimol/L: 13.1132

Surface and Volume Properties
Accessible surface: 504.711	Positive charged surface: 324.732	Negative charged surface: 179.979	Volume: 274
Hydrophobic surface: 438.282	Hydrophilic surface: 66.429

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

MMs00845105
CHEMDIV-ZINC00239386