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MMsINC code: MMs00527174

Type: Ionized
Formula: C₁₉H₂₄N₃O₅+

SMILES:

O=C1N(C(=O)C=C1N1CC[NH+](CC1)CCO)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H23N3O5/c1-2-27-19(26)14-3-5-15(6-4-14)22-17(24)13-16(18(22)25)21-9-7-20(8-10-21)11-12-23/h3-6,13,23H,2,7-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9913 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -3.01513	SlogP: -1.1868	Reactive groups: 1

Topological Properties
Globularity: 0.0265924	Sterimol/B1: 2.06695	Sterimol/B2: 3.5075	Sterimol/B3: 3.50876
Sterimol/B4: 8.66337	Sterimol/L: 19.3797

Surface and Volume Properties
Accessible surface: 650.591	Positive charged surface: 476.606	Negative charged surface: 173.984	Volume: 354.375
Hydrophobic surface: 450.123	Hydrophilic surface: 200.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00527173
CHEMBLOCK-ZINC01442167