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MMsINC code: MMs02354073

Type: Ionized
Formula: C₂₃H₃₆NO₂+

SMILES:

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

InChI:

InChI=1/C23H35NO2/c1-18(2)13-14-22(25)26-23(16-15-19(3)4,20(5)17-24(6)7)21-11-9-8-10-12-21/h8-13,15,20H,14,16-17H2,1-7H3/p+1/t20-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0273 kcal/mol

Physical Properties
Molecular Weight: 358.546 g/mol	logS: -4.74845	SlogP: 4.2298	Reactive groups: 1

Topological Properties
Globularity: 0.509874	Sterimol/B1: 5.35578	Sterimol/B2: 5.81757	Sterimol/B3: 5.8985
Sterimol/B4: 7.2646	Sterimol/L: 13.5146

Surface and Volume Properties
Accessible surface: 668.819	Positive charged surface: 481.963	Negative charged surface: 186.856	Volume: 410.625
Hydrophobic surface: 573.113	Hydrophilic surface: 95.706

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

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Parent related molecule:

MMs02354072
NCID-ZINC01731186