MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02852133

Type: Neutral
Formula: C₁₂H₂₀NO+

SMILES:

Oc1cc([N+](CC)(CC)CC)ccc1

InChI:

InChI=1/C12H19NO/c1-4-13(5-2,6-3)11-8-7-9-12(14)10-11/h7-10H,4-6H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5603 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.80159	SlogP: 2.7592	Reactive groups: 0

Topological Properties
Globularity: 0.343968	Sterimol/B1: 3.76186	Sterimol/B2: 4.09474	Sterimol/B3: 4.77209
Sterimol/B4: 4.84009	Sterimol/L: 10.9545

Surface and Volume Properties
Accessible surface: 400.635	Positive charged surface: 275.07	Negative charged surface: 125.564	Volume: 213.375
Hydrophobic surface: 276.022	Hydrophilic surface: 124.613

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.