MMsINC Database Search


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

MMsINC code: MMs02354143

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

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

InChI:

InChI=1/C16H19NO/c1-2-17-15(13-9-5-3-6-10-13)16(18)14-11-7-4-8-12-14/h3-12,15-18H,2H2,1H3/p+1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5704 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -2.99356	SlogP: 2.2356	Reactive groups: 0

Topological Properties
Globularity: 0.187187	Sterimol/B1: 2.3751	Sterimol/B2: 3.78938	Sterimol/B3: 3.82305
Sterimol/B4: 8.08431	Sterimol/L: 14.4061

Surface and Volume Properties
Accessible surface: 506.015	Positive charged surface: 321.922	Negative charged surface: 184.093	Volume: 266.75
Hydrophobic surface: 434.587	Hydrophilic surface: 71.428

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:

Parent related molecule:

MMs02354142
NCID-ZINC01731231