MMsINC Database Search


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

MMsINC code: MMs02844095

Type: Ionized
Formula: C₁₅H₂₂NO₂+

SMILES:

O(C(=O)C1C[NH+](CCC1c1ccccc1)C)CC

InChI:

InChI=1/C15H21NO2/c1-3-18-15(17)14-11-16(2)10-9-13(14)12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3/p+1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6189 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -2.01044	SlogP: 0.8679	Reactive groups: 0

Topological Properties
Globularity: 0.146938	Sterimol/B1: 2.36347	Sterimol/B2: 3.22269	Sterimol/B3: 4.38579
Sterimol/B4: 7.32801	Sterimol/L: 12.5412

Surface and Volume Properties
Accessible surface: 490.18	Positive charged surface: 378.833	Negative charged surface: 111.348	Volume: 264
Hydrophobic surface: 397.035	Hydrophilic surface: 93.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02844094
PUBCHEM-ZINC02002145