MMsINC Database Search


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

MMsINC code: MMs02436507

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

Oc1cc(ccc1O)CC1[NH+](CCc2c1cccc2)CCC

InChI:

InChI=1/C19H23NO2/c1-2-10-20-11-9-15-5-3-4-6-16(15)17(20)12-14-7-8-18(21)19(22)13-14/h3-8,13,17,21-22H,2,9-12H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3387 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.05026	SlogP: 2.32804	Reactive groups: 0

Topological Properties
Globularity: 0.245963	Sterimol/B1: 3.70178	Sterimol/B2: 4.1095	Sterimol/B3: 4.24926
Sterimol/B4: 7.41687	Sterimol/L: 13.6229

Surface and Volume Properties
Accessible surface: 530.64	Positive charged surface: 359.064	Negative charged surface: 171.577	Volume: 312.875
Hydrophobic surface: 416.538	Hydrophilic surface: 114.102

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02436506
NCID-ZINC05065054