MMsINC Database Search


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

MMsINC code: MMs02035593

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

O(CC(O)C[NH+]1CCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H23NO2/c21-18(14-20-12-4-5-13-20)15-22-19-10-8-17(9-11-19)16-6-2-1-3-7-16/h1-3,6-11,18,21H,4-5,12-15H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.725 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -4.08498	SlogP: 1.772	Reactive groups: 0

Topological Properties
Globularity: 0.0282014	Sterimol/B1: 3.22463	Sterimol/B2: 3.45263	Sterimol/B3: 3.52422
Sterimol/B4: 4.32128	Sterimol/L: 20.3696

Surface and Volume Properties
Accessible surface: 593.582	Positive charged surface: 420.635	Negative charged surface: 167.824	Volume: 315
Hydrophobic surface: 536.288	Hydrophilic surface: 57.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02035592
IFLAB-ZINC04279608