MMsINC Database Search


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

MMsINC code: MMs03903617

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

Oc1ccccc1N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C19H22N2O/c22-19-11-5-4-10-18(19)21-15-13-20(14-16-21)12-6-9-17-7-2-1-3-8-17/h1-11,22H,12-16H2/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4896 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.2464	SlogP: 1.8105	Reactive groups: 0

Topological Properties
Globularity: 0.0646825	Sterimol/B1: 3.19669	Sterimol/B2: 3.56711	Sterimol/B3: 4.3683
Sterimol/B4: 5.76342	Sterimol/L: 18.6742

Surface and Volume Properties
Accessible surface: 582.32	Positive charged surface: 385.624	Negative charged surface: 196.696	Volume: 315.25
Hydrophobic surface: 511.974	Hydrophilic surface: 70.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03903616
PUBCHEM-ZINC06923287