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MMsINC code: MMs00997329

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)COc1cc(ccc1C)C

InChI:

InChI=1/C16H24N2O3/c1-13-3-4-14(2)15(11-13)21-12-16(19)17-5-6-18-7-9-20-10-8-18/h3-4,11H,5-10,12H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8407 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.4072	SlogP: -0.28646	Reactive groups: 0

Topological Properties
Globularity: 0.0281573	Sterimol/B1: 2.3223	Sterimol/B2: 3.00784	Sterimol/B3: 3.55776
Sterimol/B4: 7.31569	Sterimol/L: 17.857

Surface and Volume Properties
Accessible surface: 588.002	Positive charged surface: 455.703	Negative charged surface: 132.299	Volume: 303.125
Hydrophobic surface: 499.062	Hydrophilic surface: 88.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00997328
CHEMDIV-ZINC05730457