MMsINC Database Search


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

MMsINC code: MMs03220079

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(CC(O)C[NH2+]C(C)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1642 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.07038	SlogP: 1.8464	Reactive groups: 0

Topological Properties
Globularity: 0.0448554	Sterimol/B1: 2.11442	Sterimol/B2: 2.20491	Sterimol/B3: 5.11825
Sterimol/B4: 5.47348	Sterimol/L: 18.6893

Surface and Volume Properties
Accessible surface: 566.892	Positive charged surface: 367.708	Negative charged surface: 199.184	Volume: 289.25
Hydrophobic surface: 497.986	Hydrophilic surface: 68.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03220078
PUBCHEM-ZINC05171587