MMsINC Database Search


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MMsINC code: MMs01998138

Type: Ionized
Formula: C₁₆H₂₃N₂O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C[NH+]2CCC(CC2)C)cc1

InChI:

InChI=1/C16H22N2O2/c1-12-7-9-18(10-8-12)11-16(20)17-15-5-3-14(4-6-15)13(2)19/h3-6,12H,7-11H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2858 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.04211	SlogP: 1.1425	Reactive groups: 0

Topological Properties
Globularity: 0.0359739	Sterimol/B1: 2.44552	Sterimol/B2: 3.23525	Sterimol/B3: 3.46318
Sterimol/B4: 5.73255	Sterimol/L: 18.2637

Surface and Volume Properties
Accessible surface: 548.558	Positive charged surface: 388.973	Negative charged surface: 159.585	Volume: 287
Hydrophobic surface: 430.656	Hydrophilic surface: 117.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01998137
IFLAB-ZINC02710339