MMsINC Database Search


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MMsINC code: MMs00279137

Type: Ionized
Formula: C₁₉H₃₂NO+

SMILES:

OC(CC[NH+](CC)CC)(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C19H31NO/c1-3-20(4-2)16-15-19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18,21H,3-4,6,9-10,13-16H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8974 kcal/mol

Physical Properties
Molecular Weight: 290.471 g/mol	logS: -4.05996	SlogP: 3.0808	Reactive groups: 0

Topological Properties
Globularity: 0.16891	Sterimol/B1: 3.25524	Sterimol/B2: 3.44042	Sterimol/B3: 4.87721
Sterimol/B4: 8.01067	Sterimol/L: 12.8441

Surface and Volume Properties
Accessible surface: 573.192	Positive charged surface: 428.954	Negative charged surface: 144.239	Volume: 333.125
Hydrophobic surface: 493.157	Hydrophilic surface: 80.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00279136
ASINEX-ZINC02843158