MMsINC Database Search


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MMsINC code: MMs03099208

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OC1CCC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C13H19NO/c15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12/h1-3,5-6,13,15H,4,7-11H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2245 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.78355	SlogP: 0.8827	Reactive groups: 0

Topological Properties
Globularity: 0.173741	Sterimol/B1: 3.12918	Sterimol/B2: 3.87226	Sterimol/B3: 4.09894
Sterimol/B4: 4.54735	Sterimol/L: 13.1874

Surface and Volume Properties
Accessible surface: 432.918	Positive charged surface: 316.639	Negative charged surface: 116.279	Volume: 228.875
Hydrophobic surface: 373.752	Hydrophilic surface: 59.166

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

search links for this molecule:

Parent related molecule:

MMs03099207
PUBCHEM-ZINC04202941