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MMsINC code: MMs01720552

Type: Ionized
Formula: C₁₄H₂₁N₂O₄+

SMILES:

O(C(=O)c1ccc(NC(=O)C[NH2+]C(CO)(C)C)cc1)C

InChI:

InChI=1/C14H20N2O4/c1-14(2,9-17)15-8-12(18)16-11-6-4-10(5-7-11)13(19)20-3/h4-7,15,17H,8-9H2,1-3H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5922 kcal/mol

Physical Properties
Molecular Weight: 281.332 g/mol	logS: -2.16313	SlogP: -0.254	Reactive groups: 0

Topological Properties
Globularity: 0.0275608	Sterimol/B1: 2.53935	Sterimol/B2: 3.26388	Sterimol/B3: 4.51675
Sterimol/B4: 4.88143	Sterimol/L: 18.3085

Surface and Volume Properties
Accessible surface: 548.829	Positive charged surface: 393.757	Negative charged surface: 155.071	Volume: 279.25
Hydrophobic surface: 368.496	Hydrophilic surface: 180.333

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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Parent related molecule:

MMs01720551
ENAMINE-ZINC07015208