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MMsINC code: MMs02488332

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OC(CC1[NH+](CCCC1)C)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/p+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4542 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -1.98532	SlogP: 1.2728	Reactive groups: 0

Topological Properties
Globularity: 0.0913808	Sterimol/B1: 2.25347	Sterimol/B2: 2.84653	Sterimol/B3: 3.93181
Sterimol/B4: 6.1711	Sterimol/L: 13.9336

Surface and Volume Properties
Accessible surface: 454.666	Positive charged surface: 348.962	Negative charged surface: 105.704	Volume: 245.5
Hydrophobic surface: 404.61	Hydrophilic surface: 50.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02488331
NCID-ZINC05707473