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MMsINC code: MMs02279879

Type: Ionized
Formula: C₁₉H₂₄N₃O₅+

SMILES:

Oc1c2c(C(=O)C=C(N3CC[NH+](CC3)CC(=O)NC(C)C)C2=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6322 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -2.73823	SlogP: -0.9142	Reactive groups: 1

Topological Properties
Globularity: 0.0734057	Sterimol/B1: 3.59445	Sterimol/B2: 3.91934	Sterimol/B3: 4.22379
Sterimol/B4: 5.74681	Sterimol/L: 18.7354

Surface and Volume Properties
Accessible surface: 629.11	Positive charged surface: 446.441	Negative charged surface: 182.669	Volume: 348.75
Hydrophobic surface: 393.404	Hydrophilic surface: 235.706

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs02279878
NCID-ZINC01636562