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MMsINC code: MMs00552423

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

OC1(CC([NH+](CC1C)C)C)CC(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H29NO2/c1-17-15-23(3)18(2)14-21(17,24)16-22(25,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,24-25H,14-16H2,1-3H3/p+1/t17-,18-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3913 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -3.87789	SlogP: 2.2982	Reactive groups: 0

Topological Properties
Globularity: 0.175559	Sterimol/B1: 3.32229	Sterimol/B2: 4.5209	Sterimol/B3: 5.02629
Sterimol/B4: 6.75563	Sterimol/L: 15.3088

Surface and Volume Properties
Accessible surface: 591.168	Positive charged surface: 418.707	Negative charged surface: 172.462	Volume: 365.875
Hydrophobic surface: 497.943	Hydrophilic surface: 93.225

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00552422
CHEMBLOCK-ZINC04474070