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MMsINC code: MMs02841704

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O(CC)c1cc2CC[NH+](Cc2cc1OCC)C

InChI:

InChI=1/C14H21NO2/c1-4-16-13-8-11-6-7-15(3)10-12(11)9-14(13)17-5-2/h8-9H,4-7,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.541 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.17099	SlogP: 1.32117	Reactive groups: 0

Topological Properties
Globularity: 0.0366111	Sterimol/B1: 2.55526	Sterimol/B2: 2.58433	Sterimol/B3: 3.02417
Sterimol/B4: 8.81377	Sterimol/L: 13.6355

Surface and Volume Properties
Accessible surface: 510.505	Positive charged surface: 424.022	Negative charged surface: 86.4825	Volume: 255.125
Hydrophobic surface: 414.917	Hydrophilic surface: 95.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02841703
PUBCHEM-ZINC01999228