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MMsINC code: MMs02257519

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C(=O)CNC(=O)C(N)Cc1ccccc1)C

InChI:

InChI=1/C12H16N2O3/c1-17-11(15)8-14-12(16)10(13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5737 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.69201	SlogP: -0.15443	Reactive groups: 1

Topological Properties
Globularity: 0.03383	Sterimol/B1: 2.93572	Sterimol/B2: 3.13855	Sterimol/B3: 3.40428
Sterimol/B4: 5.51944	Sterimol/L: 16.3028

Surface and Volume Properties
Accessible surface: 487.846	Positive charged surface: 334.125	Negative charged surface: 153.721	Volume: 231.25
Hydrophobic surface: 349.778	Hydrophilic surface: 138.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02257520
NCID-ZINC01605262