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MMsINC code: MMs00453606

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O1CCC(CC1(C)C)(CC[NH2+]Cc1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C22H29NO2/c1-21(2)17-22(13-15-25-21,19-6-4-3-5-7-19)12-14-23-16-18-8-10-20(24)11-9-18/h3-11,23-24H,12-17H2,1-2H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6957 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -3.86874	SlogP: 3.6391	Reactive groups: 0

Topological Properties
Globularity: 0.125795	Sterimol/B1: 2.52501	Sterimol/B2: 3.87756	Sterimol/B3: 4.6819
Sterimol/B4: 10.103	Sterimol/L: 16.1946

Surface and Volume Properties
Accessible surface: 631.907	Positive charged surface: 429.984	Negative charged surface: 201.923	Volume: 366.5
Hydrophobic surface: 520.358	Hydrophilic surface: 111.549

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00453605
AURORAFEINCHEMIE-ZINC02478709