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ENAMINE-ZINC06552396

MMsINC code: MMs01672187

Type: Neutral
Formula: C₂₄H₂₆N₃O₃+

SMILES:

O(C)c1ccc(NC(=O)c2ccc(NC(=O)C[NH+](Cc3ccccc3)C)cc2)cc1

InChI:

InChI=1/C24H25N3O3/c1-27(16-18-6-4-3-5-7-18)17-23(28)25-20-10-8-19(9-11-20)24(29)26-21-12-14-22(30-2)15-13-21/h3-15H,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5093 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -5.24874	SlogP: 2.8673	Reactive groups: 0

Topological Properties
Globularity: 0.020442	Sterimol/B1: 2.027	Sterimol/B2: 5.17058	Sterimol/B3: 5.25395
Sterimol/B4: 5.33588	Sterimol/L: 24.5751

Surface and Volume Properties
Accessible surface: 752.844	Positive charged surface: 497.18	Negative charged surface: 255.664	Volume: 411
Hydrophobic surface: 637.042	Hydrophilic surface: 115.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01672188
ENAMINE-ZINC06552396