MMsINC Database Search


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MMsINC code: MMs02268623

Type: Ionized
Formula: C₁₉H₃₂N₂O₂+2

SMILES:

O(C(=O)c1ccccc1)C1C(CCCC1C[NH+](C)C)C[NH+](C)C

InChI:

InChI=1/C19H30N2O2/c1-20(2)13-16-11-8-12-17(14-21(3)4)18(16)23-19(22)15-9-6-5-7-10-15/h5-7,9-10,16-18H,8,11-14H2,1-4H3/p+2/t16-,17+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5724 kcal/mol

Physical Properties
Molecular Weight: 320.477 g/mol	logS: -2.73387	SlogP: -0.0827	Reactive groups: 0

Topological Properties
Globularity: 0.158238	Sterimol/B1: 2.69227	Sterimol/B2: 4.6358	Sterimol/B3: 5.02593
Sterimol/B4: 9.4644	Sterimol/L: 14.7287

Surface and Volume Properties
Accessible surface: 619.964	Positive charged surface: 502.125	Negative charged surface: 117.839	Volume: 351.5
Hydrophobic surface: 500.675	Hydrophilic surface: 119.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs02268622
NCID-ZINC01620431