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MMsINC code: MMs02339283

Type: Ionized
Formula: C₂₀H₂₆NO₃+

SMILES:

O(C)c1ccccc1C([NH+]1CCCC1)C(O)c1ccccc1OC

InChI:

InChI=1/C20H25NO3/c1-23-17-11-5-3-9-15(17)19(21-13-7-8-14-21)20(22)16-10-4-6-12-18(16)24-2/h3-6,9-12,19-20,22H,7-8,13-14H2,1-2H3/p+1/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9478 kcal/mol

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -3.45044	SlogP: 2.3482	Reactive groups: 0

Topological Properties
Globularity: 0.399551	Sterimol/B1: 2.193	Sterimol/B2: 5.55444	Sterimol/B3: 6.11525
Sterimol/B4: 7.80406	Sterimol/L: 13.5175

Surface and Volume Properties
Accessible surface: 563.896	Positive charged surface: 440.902	Negative charged surface: 122.994	Volume: 340.75
Hydrophobic surface: 517.549	Hydrophilic surface: 46.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02339282
NCID-ZINC01712576