MMsINC Database Search


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MMsINC code: MMs00695539

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C(=O)CNC(=O)NCc1ccccc1)CC

InChI:

InChI=1/C12H16N2O3/c1-2-17-11(15)9-14-12(16)13-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.02116 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.10761	SlogP: 1.3153	Reactive groups: 1

Topological Properties
Globularity: 0.0441915	Sterimol/B1: 2.98241	Sterimol/B2: 3.61994	Sterimol/B3: 3.62041
Sterimol/B4: 4.33172	Sterimol/L: 17.6328

Surface and Volume Properties
Accessible surface: 504.768	Positive charged surface: 338.664	Negative charged surface: 166.104	Volume: 230.125
Hydrophobic surface: 357.186	Hydrophilic surface: 147.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.