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MMsINC code: MMs00849011

Type: Neutral
Formula: C₁₆H₂₁N₂+

SMILES:

[NH+](Cc1ccccc1C)(CCc1ncccc1)C

InChI:

InChI=1/C16H20N2/c1-14-7-3-4-8-15(14)13-18(2)12-10-16-9-5-6-11-17-16/h3-9,11H,10,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7466 kcal/mol

Physical Properties
Molecular Weight: 241.358 g/mol	logS: -2.43001	SlogP: 1.91379	Reactive groups: 0

Topological Properties
Globularity: 0.0817827	Sterimol/B1: 2.40431	Sterimol/B2: 3.85907	Sterimol/B3: 3.91222
Sterimol/B4: 6.55686	Sterimol/L: 16.4184

Surface and Volume Properties
Accessible surface: 506.679	Positive charged surface: 360.133	Negative charged surface: 146.546	Volume: 274.125
Hydrophobic surface: 473.988	Hydrophilic surface: 32.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00849012
CHEMDIV-ZINC00271924