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MMsINC code: MMs00546085

Type: Ionized
Formula: C₂₃H₃₀NO₂+

SMILES:

O(C(=O)c1ccccc1)C1(CC([NH+](CC1C)C(C)C)C)c1ccccc1

InChI:

InChI=1/C23H29NO2/c1-17(2)24-16-18(3)23(15-19(24)4,21-13-9-6-10-14-21)26-22(25)20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3/p+1/t18-,19-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3038 kcal/mol

Physical Properties
Molecular Weight: 352.498 g/mol	logS: -5.14379	SlogP: 3.772	Reactive groups: 0

Topological Properties
Globularity: 0.265081	Sterimol/B1: 2.35381	Sterimol/B2: 6.34643	Sterimol/B3: 6.43743
Sterimol/B4: 6.83479	Sterimol/L: 13.1516

Surface and Volume Properties
Accessible surface: 617.555	Positive charged surface: 389.254	Negative charged surface: 228.301	Volume: 382.375
Hydrophobic surface: 528.712	Hydrophilic surface: 88.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00546084
CHEMBLOCK-ZINC04188297