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MMsINC code: MMs02847685

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

OC1(CC[NH+](CC1)C1C2CCCC(CC1)C2=O)c1ccccc1

InChI:

InChI=1/C20H27NO2/c22-19-15-5-4-8-17(19)18(10-9-15)21-13-11-20(23,12-14-21)16-6-2-1-3-7-16/h1-3,6-7,15,17-18,23H,4-5,8-14H2/p+1/t15-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2889 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -3.04607	SlogP: 2.0122	Reactive groups: 0

Topological Properties
Globularity: 0.107155	Sterimol/B1: 3.32961	Sterimol/B2: 3.82484	Sterimol/B3: 4.13455
Sterimol/B4: 4.67685	Sterimol/L: 16.4555

Surface and Volume Properties
Accessible surface: 555.233	Positive charged surface: 394.681	Negative charged surface: 160.552	Volume: 328.25
Hydrophobic surface: 477.279	Hydrophilic surface: 77.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02847684
PUBCHEM-ZINC02008402