MMsINC Database Search


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MMsINC code: MMs00801763

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O1CC[NH+](CC1)CCOc1cc(ccc1)CC

InChI:

InChI=1/C14H21NO2/c1-2-13-4-3-5-14(12-13)17-11-8-15-6-9-16-10-7-15/h3-5,12H,2,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6046 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.58938	SlogP: 0.54287	Reactive groups: 0

Topological Properties
Globularity: 0.0984129	Sterimol/B1: 2.33066	Sterimol/B2: 3.7478	Sterimol/B3: 4.03768
Sterimol/B4: 6.76804	Sterimol/L: 13.3297

Surface and Volume Properties
Accessible surface: 508.042	Positive charged surface: 402.504	Negative charged surface: 105.537	Volume: 254.875
Hydrophobic surface: 449.47	Hydrophilic surface: 58.572

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:

MMs00801762
CHEMBRIDGE-ZINC04845370