MMsINC Database Search


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

MMsINC code: MMs01645202

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C[NH2+]CC(O)C

InChI:

InChI=1/C17H21NO2/c1-14(19)11-18-12-15-7-9-17(10-8-15)20-13-16-5-3-2-4-6-16/h2-10,14,18-19H,11-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7641 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.04394	SlogP: 2.2426	Reactive groups: 0

Topological Properties
Globularity: 0.0455069	Sterimol/B1: 3.07089	Sterimol/B2: 3.16086	Sterimol/B3: 4.07982
Sterimol/B4: 4.78671	Sterimol/L: 19.1894

Surface and Volume Properties
Accessible surface: 576.09	Positive charged surface: 389.585	Negative charged surface: 186.505	Volume: 292.125
Hydrophobic surface: 483.833	Hydrophilic surface: 92.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01645201
ENAMINE-ZINC05911926