MMsINC Database Search


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MMsINC code: MMs00859307

Type: Ionized
Formula: C₂₃H₄₂NO₂+

SMILES:

O(CC(O)C[NH+](CC)CC)c1ccc(cc1C(CC)(C)C)C(CC)(C)C

InChI:

InChI=1/C23H41NO2/c1-9-22(5,6)18-13-14-21(20(15-18)23(7,8)10-2)26-17-19(25)16-24(11-3)12-4/h13-15,19,25H,9-12,16-17H2,1-8H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9197 kcal/mol

Physical Properties
Molecular Weight: 364.594 g/mol	logS: -6.51679	SlogP: 3.7262	Reactive groups: 0

Topological Properties
Globularity: 0.0665347	Sterimol/B1: 2.56878	Sterimol/B2: 3.73273	Sterimol/B3: 3.88532
Sterimol/B4: 8.928	Sterimol/L: 18.127

Surface and Volume Properties
Accessible surface: 702.732	Positive charged surface: 531.858	Negative charged surface: 170.874	Volume: 422.875
Hydrophobic surface: 542.442	Hydrophilic surface: 160.29

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:

MMs00859306
CHEMDIV-ZINC00938373