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MMsINC code: MMs02889429

Type: Ionized
Formula: C₁₄H₂₄NO+

SMILES:

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

InChI:

InChI=1/C14H23NO/c1-4-15(5-2)11-6-12-16-14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1853 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -2.63887	SlogP: 1.68862	Reactive groups: 0

Topological Properties
Globularity: 0.0471963	Sterimol/B1: 2.24221	Sterimol/B2: 2.36995	Sterimol/B3: 4.48568
Sterimol/B4: 6.38733	Sterimol/L: 16.1755

Surface and Volume Properties
Accessible surface: 518.565	Positive charged surface: 382.649	Negative charged surface: 135.916	Volume: 259.375
Hydrophobic surface: 456.393	Hydrophilic surface: 62.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02889428
PUBCHEM-ZINC02493502