MMsINC Database Search


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MMsINC code: MMs03797038

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)C(C)(C)C

InChI:

InChI=1/C13H18N2O2/c1-9(16)14-10-6-5-7-11(8-10)15-12(17)13(2,3)4/h5-8H,1-4H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4656 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.40909	SlogP: 2.6296	Reactive groups: 0

Topological Properties
Globularity: 0.0495125	Sterimol/B1: 2.58961	Sterimol/B2: 3.34102	Sterimol/B3: 3.36353
Sterimol/B4: 6.06865	Sterimol/L: 15.496

Surface and Volume Properties
Accessible surface: 484.407	Positive charged surface: 305.696	Negative charged surface: 178.711	Volume: 240.125
Hydrophobic surface: 354.868	Hydrophilic surface: 129.539

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.