MMsINC Database Search


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MMsINC code: MMs01085537

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C12H16N2O2/c1-3-8-13-12(16)10-4-6-11(7-5-10)14-9(2)15/h4-7H,3,8H2,1-2H3,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9071 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.26944	SlogP: 1.7848	Reactive groups: 0

Topological Properties
Globularity: 0.0147676	Sterimol/B1: 2.50682	Sterimol/B2: 2.59382	Sterimol/B3: 3.45708
Sterimol/B4: 4.32782	Sterimol/L: 16.7083

Surface and Volume Properties
Accessible surface: 471.225	Positive charged surface: 301.315	Negative charged surface: 169.911	Volume: 224.875
Hydrophobic surface: 357.259	Hydrophilic surface: 113.966

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.