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CHEMDIV-ZINC05153296

MMsINC code: MMs00993553

Type: Ionized
Formula: C₂₆H₃₀NO₂+

SMILES:

O1CC[NH+](CC1)CC(C(O)(c1ccc(cc1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H29NO2/c1-21-12-14-24(15-13-21)26(28,23-10-6-3-7-11-23)25(22-8-4-2-5-9-22)20-27-16-18-29-19-17-27/h2-15,25,28H,16-20H2,1H3/p+1/t25-,26+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.069 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.531 g/mol	logS: -5.26663	SlogP: 3.24132	Reactive groups: 0

Topological Properties
Globularity: 0.191572	Sterimol/B1: 3.59639	Sterimol/B2: 4.99144	Sterimol/B3: 5.44132
Sterimol/B4: 8.90267	Sterimol/L: 16.2645

Surface and Volume Properties
Accessible surface: 665.484	Positive charged surface: 459.556	Negative charged surface: 205.928	Volume: 414.75
Hydrophobic surface: 625.34	Hydrophilic surface: 40.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00993552
CHEMDIV-ZINC05153296