MMsINC Database Search


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

MMsINC code: MMs02247383

Type: Neutral
Formula: C₁₃H₂₀NO+

SMILES:

OC1CC[N+](CC1c1ccccc1)(C)C

InChI:

InChI=1/C13H20NO/c1-14(2)9-8-13(15)12(10-14)11-6-4-3-5-7-11/h3-7,12-13,15H,8-10H2,1-2H3/q+1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3573 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.21005	SlogP: 1.6112	Reactive groups: 0

Topological Properties
Globularity: 0.21518	Sterimol/B1: 2.35689	Sterimol/B2: 3.66447	Sterimol/B3: 5.17799
Sterimol/B4: 5.28833	Sterimol/L: 12.2828

Surface and Volume Properties
Accessible surface: 426.007	Positive charged surface: 325.381	Negative charged surface: 100.626	Volume: 221.625
Hydrophobic surface: 344.828	Hydrophilic surface: 81.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.