MMsINC Database Search


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

MMsINC code: MMs02247780

Type: Ionized
Formula: C₁₅H₁₈NO+

SMILES:

O(C)c1ccc(cc1)CC([NH3+])c1ccccc1

InChI:

InChI=1/C15H17NO/c1-17-14-9-7-12(8-10-14)11-15(16)13-5-3-2-4-6-13/h2-10,15H,11,16H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9979 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -2.90516	SlogP: 2.31637	Reactive groups: 0

Topological Properties
Globularity: 0.0513264	Sterimol/B1: 3.43605	Sterimol/B2: 3.4402	Sterimol/B3: 3.49992
Sterimol/B4: 4.25711	Sterimol/L: 16.616

Surface and Volume Properties
Accessible surface: 482.366	Positive charged surface: 335.337	Negative charged surface: 147.029	Volume: 249.25
Hydrophobic surface: 421.672	Hydrophilic surface: 60.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02247779
NCID-ZINC01593417