MMsINC Database Search


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

NCID-ZINC01700377

MMsINC code: MMs02330130

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

O(Cc1ccccc1)CC[NH2+]C

InChI:

InChI=1/C10H15NO/c1-11-7-8-12-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2127 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.24363	SlogP: 0.6628	Reactive groups: 0

Topological Properties
Globularity: 0.14357	Sterimol/B1: 2.35044	Sterimol/B2: 3.67842	Sterimol/B3: 3.71251
Sterimol/B4: 5.69979	Sterimol/L: 12.4293

Surface and Volume Properties
Accessible surface: 417.128	Positive charged surface: 328.439	Negative charged surface: 88.6887	Volume: 188.875
Hydrophobic surface: 352.134	Hydrophilic surface: 64.994

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

MMs02330129
NCID-ZINC01700377