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MMsINC code: MMs03334712

Type: Ionized
Formula: C₂₃H₃₄NO₂+

SMILES:

O(C(=O)C(C(C)C)(CCC[NH+](C)C)c1c2c(ccc1)cccc2)CCC

InChI:

InChI=1/C23H33NO2/c1-6-17-26-22(25)23(18(2)3,15-10-16-24(4)5)21-14-9-12-19-11-7-8-13-20(19)21/h7-9,11-14,18H,6,10,15-17H2,1-5H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.668 kcal/mol

Physical Properties
Molecular Weight: 356.53 g/mol	logS: -5.61875	SlogP: 3.6115	Reactive groups: 0

Topological Properties
Globularity: 0.201391	Sterimol/B1: 3.39081	Sterimol/B2: 5.0691	Sterimol/B3: 6.45326
Sterimol/B4: 7.37775	Sterimol/L: 17.034

Surface and Volume Properties
Accessible surface: 654.42	Positive charged surface: 492.653	Negative charged surface: 157.168	Volume: 397.5
Hydrophobic surface: 528.903	Hydrophilic surface: 125.517

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

MMs03334711
PUBCHEM-ZINC05647972