MMsINC Database Search


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MMsINC code: MMs01817110

Type: Ionized
Formula: C₁₀H₁₉N₂O₂+

SMILES:

O=C1N(CCC[NH+](C)C)C(=O)CCC1

InChI:

InChI=1/C10H18N2O2/c1-11(2)7-4-8-12-9(13)5-3-6-10(12)14/h3-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.39331 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -0.23415	SlogP: -0.9399	Reactive groups: 0

Topological Properties
Globularity: 0.0925841	Sterimol/B1: 3.09978	Sterimol/B2: 3.46347	Sterimol/B3: 3.57697
Sterimol/B4: 4.38098	Sterimol/L: 13.1917

Surface and Volume Properties
Accessible surface: 431.834	Positive charged surface: 349.856	Negative charged surface: 81.9781	Volume: 211
Hydrophobic surface: 303.24	Hydrophilic surface: 128.594

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01817109
IBS-ZINC02258848