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MMsINC code: MMs00326233

Type: Neutral
Formula: C₁₈H₁₉N₂+

SMILES:

[nH+]1c2c(cccc2)c(N2CCCCC2)c2c1cccc2

InChI:

InChI=1/C18H18N2/c1-6-12-20(13-7-1)18-14-8-2-4-10-16(14)19-17-11-5-3-9-15(17)18/h2-5,8-11H,1,6-7,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3723 kcal/mol

Physical Properties
Molecular Weight: 263.364 g/mol	logS: -4.47727	SlogP: 3.7974	Reactive groups: 0

Topological Properties
Globularity: 0.115669	Sterimol/B1: 2.93499	Sterimol/B2: 3.63164	Sterimol/B3: 3.63315
Sterimol/B4: 9.50867	Sterimol/L: 12.6624

Surface and Volume Properties
Accessible surface: 486.855	Positive charged surface: 328.196	Negative charged surface: 152.205	Volume: 275.125
Hydrophobic surface: 447.253	Hydrophilic surface: 39.602

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

MMs00326234
ASINEX-ZINC04340550