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MMsINC code: MMs02874240

Type: Ionized
Formula: C₁₇H₂₂N+

SMILES:

[NH3+]Cc1ccc(cc1)-c1ccccc1CCCC

InChI:

InChI=1/C17H21N/c1-2-3-6-15-7-4-5-8-17(15)16-11-9-14(13-18)10-12-16/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)=42.7699 kcal/mol

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

Topological Properties
Globularity: 0.110581	Sterimol/B1: 2.49057	Sterimol/B2: 2.8434	Sterimol/B3: 4.26155
Sterimol/B4: 9.97389	Sterimol/L: 13.2501

Surface and Volume Properties
Accessible surface: 521.211	Positive charged surface: 384.864	Negative charged surface: 136.066	Volume: 274.5
Hydrophobic surface: 421.207	Hydrophilic surface: 100.004

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

search links for this molecule:

Parent related molecule:

MMs02874239
PUBCHEM-ZINC02127760