MMsINC Database Search


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MMsINC code: MMs00750943

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C(=O)NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4237 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.81543	SlogP: 0.09987	Reactive groups: 0

Topological Properties
Globularity: 0.0400316	Sterimol/B1: 2.93272	Sterimol/B2: 2.96909	Sterimol/B3: 3.63351
Sterimol/B4: 4.35349	Sterimol/L: 17.8196

Surface and Volume Properties
Accessible surface: 487.471	Positive charged surface: 355.717	Negative charged surface: 131.754	Volume: 232.5
Hydrophobic surface: 370.855	Hydrophilic surface: 116.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.