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MMsINC code: MMs01711656

Type: Ionized
Formula: C₁₉H₂₇N₃O₄+2

SMILES:

O1c2c(ccc(NC(OCC)=O)c2)C(=CC1=O)C[NH+]1CC[NH+](CC1)CC

InChI:

InChI=1/C19H25N3O4/c1-3-21-7-9-22(10-8-21)13-14-11-18(23)26-17-12-15(5-6-16(14)17)20-19(24)25-4-2/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,20,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8317 kcal/mol

Physical Properties
Molecular Weight: 361.442 g/mol	logS: -3.60976	SlogP: -0.6393	Reactive groups: 0

Topological Properties
Globularity: 0.0622806	Sterimol/B1: 2.37804	Sterimol/B2: 2.88594	Sterimol/B3: 5.72748
Sterimol/B4: 8.08078	Sterimol/L: 20.3377

Surface and Volume Properties
Accessible surface: 651.125	Positive charged surface: 481.882	Negative charged surface: 169.243	Volume: 359.25
Hydrophobic surface: 434.958	Hydrophilic surface: 216.167

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

MMs01711655
ENAMINE-ZINC06887240