MMsINC Database Search


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

MMsINC code: MMs00466099

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)CC[NH2+]C

InChI:

InChI=1/C17H21NO2/c1-18-11-10-14-8-9-16(19-2)17(12-14)20-13-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1819 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.03112	SlogP: 2.27627	Reactive groups: 0

Topological Properties
Globularity: 0.0615627	Sterimol/B1: 2.16105	Sterimol/B2: 2.57812	Sterimol/B3: 4.42663
Sterimol/B4: 8.74152	Sterimol/L: 16.3504

Surface and Volume Properties
Accessible surface: 582.301	Positive charged surface: 439.753	Negative charged surface: 142.548	Volume: 292.375
Hydrophobic surface: 507.53	Hydrophilic surface: 74.771

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

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:

MMs00466098
AURORAFEINCHEMIE-ZINC04072667