MMsINC Database Search


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MMsINC code: MMs00770928

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O(CC[NH+](CC)CC)c1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0223 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.27545	SlogP: 1.1927	Reactive groups: 0

Topological Properties
Globularity: 0.0739578	Sterimol/B1: 2.54053	Sterimol/B2: 3.5604	Sterimol/B3: 5.05562
Sterimol/B4: 5.54715	Sterimol/L: 14.2862

Surface and Volume Properties
Accessible surface: 504.862	Positive charged surface: 353.219	Negative charged surface: 151.643	Volume: 259.875
Hydrophobic surface: 402.313	Hydrophilic surface: 102.549

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:

MMs00770927
CHEMBRIDGE-ZINC04539209