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MMsINC code: MMs02366199

Type: Ionized
Formula: C₂₆H₃₀NO₃+

SMILES:

O(C)c1ccc(cc1)C(OC(=O)C(c1ccccc1)c1ccccc1)C([NH+](C)C)C

InChI:

InChI=1/C26H29NO3/c1-19(27(2)3)25(22-15-17-23(29-4)18-16-22)30-26(28)24(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-19,24-25H,1-4H3/p+1/t19-,25+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.53 kcal/mol

Physical Properties
Molecular Weight: 404.53 g/mol	logS: -5.48953	SlogP: 3.7401	Reactive groups: 0

Topological Properties
Globularity: 0.263618	Sterimol/B1: 4.44625	Sterimol/B2: 4.80049	Sterimol/B3: 6.52925
Sterimol/B4: 6.95404	Sterimol/L: 17.1513

Surface and Volume Properties
Accessible surface: 707.28	Positive charged surface: 490.094	Negative charged surface: 217.186	Volume: 427.875
Hydrophobic surface: 628.447	Hydrophilic surface: 78.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02366198
NCID-ZINC01758878