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IBS-ZINC02338297

MMsINC code: MMs01836518

Type: Ionized
Formula: C₂₃H₂₃N₂O₃+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCCCC2)C(=O)/C/1=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H22N2O3/c26-20-9-8-17-22(27)21(12-15-13-24-19-7-3-2-6-16(15)19)28-23(17)18(20)14-25-10-4-1-5-11-25/h2-3,6-9,12-13,24,26H,1,4-5,10-11,14H2/p+1/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3331 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -5.07765	SlogP: 3.3249	Reactive groups: 1

Topological Properties
Globularity: 0.0840144	Sterimol/B1: 3.31081	Sterimol/B2: 4.41273	Sterimol/B3: 6.00634
Sterimol/B4: 6.38795	Sterimol/L: 16.1287

Surface and Volume Properties
Accessible surface: 623.77	Positive charged surface: 404.397	Negative charged surface: 214.787	Volume: 365.375
Hydrophobic surface: 489.181	Hydrophilic surface: 134.589

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01836517
IBS-ZINC02338297