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MMsINC code: MMs00993503

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O1CC[NH+](CC1)CC(C(O)(C(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H29NO2/c1-18(2)22(24,20-11-7-4-8-12-20)21(19-9-5-3-6-10-19)17-23-13-15-25-16-14-23/h3-12,18,21,24H,13-17H2,1-2H3/p+1/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.226 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -3.75556	SlogP: 2.5406	Reactive groups: 0

Topological Properties
Globularity: 0.236372	Sterimol/B1: 2.08593	Sterimol/B2: 4.18998	Sterimol/B3: 5.51811
Sterimol/B4: 6.95317	Sterimol/L: 13.0997

Surface and Volume Properties
Accessible surface: 587.259	Positive charged surface: 427.33	Negative charged surface: 159.929	Volume: 369.75
Hydrophobic surface: 512.192	Hydrophilic surface: 75.067

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

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:

MMs00993502
CHEMDIV-ZINC05153055