MMsINC Database Search


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

MMsINC code: MMs02260143

Type: Ionized
Formula: C₁₄H₂₄NO+

SMILES:

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

InChI:

InChI=1/C14H23NO/c1-4-5-11-15-14(2,3)13(16)12-9-7-6-8-10-12/h6-10,13,15-16H,4-5,11H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0684 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -2.59707	SlogP: 1.9576	Reactive groups: 0

Topological Properties
Globularity: 0.153508	Sterimol/B1: 3.57717	Sterimol/B2: 3.75066	Sterimol/B3: 3.88607
Sterimol/B4: 6.67235	Sterimol/L: 13.0024

Surface and Volume Properties
Accessible surface: 489.217	Positive charged surface: 350.981	Negative charged surface: 138.236	Volume: 257.25
Hydrophobic surface: 394.799	Hydrophilic surface: 94.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02260142
NCID-ZINC01608710