MMsINC Database Search


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

MMsINC code: MMs03173022

Type: Ionized
Formula: C₁₂H₂₀NO+

SMILES:

OC(C[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C12H19NO/c1-3-13(4-2)10-12(14)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2669 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.68382	SlogP: 0.7402	Reactive groups: 0

Topological Properties
Globularity: 0.0966609	Sterimol/B1: 2.44334	Sterimol/B2: 2.90931	Sterimol/B3: 4.00554
Sterimol/B4: 6.22565	Sterimol/L: 13.0885

Surface and Volume Properties
Accessible surface: 440.685	Positive charged surface: 312.72	Negative charged surface: 127.965	Volume: 222
Hydrophobic surface: 354.426	Hydrophilic surface: 86.259

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:

MMs03173021
PUBCHEM-ZINC04798436