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ENAMINE-ZINC07061439

MMsINC code: MMs01721774

Type: Neutral
Formula: C₂₄H₂₆N₃O₃+

SMILES:

O(C)c1ccc(NC(=O)c2ccccc2NC(=O)C[NH+](Cc2ccccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7006 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: 0.0258056	Sterimol/B1: 1.97423	Sterimol/B2: 4.82931	Sterimol/B3: 5.92946
Sterimol/B4: 8.06798	Sterimol/L: 20.6392

Surface and Volume Properties
Accessible surface: 734.117	Positive charged surface: 487.758	Negative charged surface: 246.359	Volume: 409
Hydrophobic surface: 638.213	Hydrophilic surface: 95.904

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

MMs01721775
ENAMINE-ZINC07061439