MMsINC Database Search


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MMsINC code: MMs01772979

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O(C(=O)c1ccccc1)CCC[NH+](CC)CC

InChI:

InChI=1/C14H21NO2/c1-3-15(4-2)11-8-12-17-14(16)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7598 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.4963	SlogP: 1.1582	Reactive groups: 0

Topological Properties
Globularity: 0.0622834	Sterimol/B1: 2.22007	Sterimol/B2: 2.61639	Sterimol/B3: 5.02594
Sterimol/B4: 5.94084	Sterimol/L: 15.6593

Surface and Volume Properties
Accessible surface: 524.745	Positive charged surface: 368.176	Negative charged surface: 156.569	Volume: 262.125
Hydrophobic surface: 428.776	Hydrophilic surface: 95.969

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

search links for this molecule:

Parent related molecule:

MMs01772978
IBS-ZINC01758042