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PUBCHEM-ZINC04213867

MMsINC code: MMs03101840

Type: Ionized
Formula: C₂₃H₂₉N₂O₃+

SMILES:

O(CC1CC[NH+](CC1)CC(O)COc1c2c([nH]cc2)ccc1)c1ccccc1

InChI:

InChI=1/C23H28N2O3/c26-19(17-28-23-8-4-7-22-21(23)9-12-24-22)15-25-13-10-18(11-14-25)16-27-20-5-2-1-3-6-20/h1-9,12,18-19,24,26H,10-11,13-17H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0194 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -3.86955	SlogP: 2.2815	Reactive groups: 0

Topological Properties
Globularity: 0.0297925	Sterimol/B1: 3.46583	Sterimol/B2: 3.91587	Sterimol/B3: 4.0564
Sterimol/B4: 6.47314	Sterimol/L: 22.4577

Surface and Volume Properties
Accessible surface: 709.873	Positive charged surface: 487.073	Negative charged surface: 217.439	Volume: 390.375
Hydrophobic surface: 605.233	Hydrophilic surface: 104.64

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03101839
PUBCHEM-ZINC04213867