MMsINC Database Search


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

MMsINC code: MMs00801707

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O1C(C[NH+](CC1C)CCOc1ccccc1)C

InChI:

InChI=1/C14H21NO2/c1-12-10-15(11-13(2)17-12)8-9-16-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4027 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.25466	SlogP: 0.7575	Reactive groups: 0

Topological Properties
Globularity: 0.198938	Sterimol/B1: 2.15639	Sterimol/B2: 2.3223	Sterimol/B3: 5.75557
Sterimol/B4: 6.56025	Sterimol/L: 13.4516

Surface and Volume Properties
Accessible surface: 497.811	Positive charged surface: 359.592	Negative charged surface: 138.219	Volume: 256.25
Hydrophobic surface: 430.907	Hydrophilic surface: 66.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00801706
CHEMBRIDGE-ZINC04845334