MMsINC Database Search


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

MMsINC code: MMs02315096

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

Oc1c(cccc1C)CN(Cc1cccc(C)c1O)C1CCCCC1

InChI:

InChI=1/C22H29NO2/c1-16-8-6-10-18(21(16)24)14-23(20-12-4-3-5-13-20)15-19-11-7-9-17(2)22(19)25/h6-11,20,24-25H,3-5,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.501 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -4.09241	SlogP: 5.58234	Reactive groups: 0

Topological Properties
Globularity: 0.179692	Sterimol/B1: 2.94805	Sterimol/B2: 5.06881	Sterimol/B3: 5.52942
Sterimol/B4: 5.80326	Sterimol/L: 14.7156

Surface and Volume Properties
Accessible surface: 571.688	Positive charged surface: 392.008	Negative charged surface: 179.679	Volume: 354.875
Hydrophobic surface: 528.563	Hydrophilic surface: 43.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02315097
NCID-ZINC01681097