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MMsINC code: MMs02874142

Type: Ionized
Formula: C₁₇H₂₂N+

SMILES:

[NH3+]Cc1ccccc1-c1ccc(cc1)CCCC

InChI:

InChI=1/C17H21N/c1-2-3-6-14-9-11-15(12-10-14)17-8-5-4-7-16(17)13-18/h4-5,7-12H,2-3,6,13,18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8218 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -5.47137	SlogP: 3.70447	Reactive groups: 0

Topological Properties
Globularity: 0.0656621	Sterimol/B1: 3.33964	Sterimol/B2: 3.41574	Sterimol/B3: 3.93526
Sterimol/B4: 5.28564	Sterimol/L: 16.6546

Surface and Volume Properties
Accessible surface: 525.012	Positive charged surface: 381.287	Negative charged surface: 142.587	Volume: 275.75
Hydrophobic surface: 438.207	Hydrophilic surface: 86.805

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02874141
PUBCHEM-ZINC02127532