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MMsINC code: MMs01364388

Type: Neutral
Formula: C₁₈H₃₁N₂O₃+

SMILES:

O(C)c1ccc(N2CC[NH+](CC2)CC(O)COC(C)(C)C)cc1

InChI:

InChI=1/C18H30N2O3/c1-18(2,3)23-14-16(21)13-19-9-11-20(12-10-19)15-5-7-17(22-4)8-6-15/h5-8,16,21H,9-14H2,1-4H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.554 kcal/mol

Physical Properties
Molecular Weight: 323.457 g/mol	logS: -2.30674	SlogP: 0.5761	Reactive groups: 0

Topological Properties
Globularity: 0.0349017	Sterimol/B1: 2.19269	Sterimol/B2: 3.85892	Sterimol/B3: 4.119
Sterimol/B4: 4.77351	Sterimol/L: 20.8313

Surface and Volume Properties
Accessible surface: 635.98	Positive charged surface: 507.882	Negative charged surface: 128.098	Volume: 347.5
Hydrophobic surface: 521.719	Hydrophilic surface: 114.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01364389
ENAMINE-ZINC03311788