MMsINC Database Search


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MMsINC code: MMs01712141

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NCCNC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1451 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.76132	SlogP: 0.5611	Reactive groups: 0

Topological Properties
Globularity: 0.00955557	Sterimol/B1: 2.37546	Sterimol/B2: 2.37609	Sterimol/B3: 3.70288
Sterimol/B4: 4.41724	Sterimol/L: 17.9584

Surface and Volume Properties
Accessible surface: 487.727	Positive charged surface: 332.756	Negative charged surface: 154.97	Volume: 232.625
Hydrophobic surface: 381.29	Hydrophilic surface: 106.437

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.