MMsINC Database Search


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MMsINC code: MMs00490791

Type: Ionized
Formula: C₁₉H₃₁N₂O₂+

SMILES:

Oc1ccc(cc1)CC1(NC(=O)C[NH+](CC)CC)CCCCC1

InChI:

InChI=1/C19H30N2O2/c1-3-21(4-2)15-18(23)20-19(12-6-5-7-13-19)14-16-8-10-17(22)11-9-16/h8-11,22H,3-7,12-15H2,1-2H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7591 kcal/mol

Physical Properties
Molecular Weight: 319.469 g/mol	logS: -3.22959	SlogP: 1.67847	Reactive groups: 0

Topological Properties
Globularity: 0.127444	Sterimol/B1: 3.06623	Sterimol/B2: 4.33717	Sterimol/B3: 5.79558
Sterimol/B4: 7.16386	Sterimol/L: 13.543

Surface and Volume Properties
Accessible surface: 572.082	Positive charged surface: 422.096	Negative charged surface: 149.986	Volume: 346.75
Hydrophobic surface: 446.188	Hydrophilic surface: 125.894

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00490790
CHEMBLOCK-ZINC00054513