MMsINC Database Search


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MMsINC code: MMs02649456

Type: Ionized
Formula: C₁₆H₂₄NO₂+

SMILES:

O(C(=O)C1CCC[NH+](C1)CCc1ccccc1)CC

InChI:

InChI=1/C16H23NO2/c1-2-19-16(18)15-9-6-11-17(13-15)12-10-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3624 kcal/mol

Physical Properties
Molecular Weight: 262.373 g/mol	logS: -2.33765	SlogP: 1.08707	Reactive groups: 0

Topological Properties
Globularity: 0.0482312	Sterimol/B1: 2.92024	Sterimol/B2: 3.15898	Sterimol/B3: 3.55464
Sterimol/B4: 5.94133	Sterimol/L: 18.1497

Surface and Volume Properties
Accessible surface: 551.198	Positive charged surface: 399.083	Negative charged surface: 152.116	Volume: 283
Hydrophobic surface: 476.788	Hydrophilic surface: 74.41

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

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:

MMs02649455
PUBCHEM-ZINC00278617