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MMsINC code: MMs00799013

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O(CCC[NH+](C)C)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C14H21NO2/c1-4-14(16)12-6-8-13(9-7-12)17-11-5-10-15(2)3/h6-9H,4-5,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0199 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.02457	SlogP: 1.1927	Reactive groups: 0

Topological Properties
Globularity: 0.0207282	Sterimol/B1: 2.55716	Sterimol/B2: 2.96821	Sterimol/B3: 3.16188
Sterimol/B4: 5.18333	Sterimol/L: 17.963

Surface and Volume Properties
Accessible surface: 522.304	Positive charged surface: 407.326	Negative charged surface: 114.979	Volume: 260.5
Hydrophobic surface: 406.84	Hydrophilic surface: 115.464

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

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Parent related molecule:

MMs00799012
CHEMBRIDGE-ZINC04841769