MMsINC Database Search


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MMsINC code: MMs00082423

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(NNC(=O)C(C)(C)C)c1cc(ccc1)C

InChI:

InChI=1/C13H18N2O2/c1-9-6-5-7-10(8-9)11(16)14-15-12(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)=62.6579 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.90209	SlogP: 1.80212	Reactive groups: 0

Topological Properties
Globularity: 0.0379497	Sterimol/B1: 2.41384	Sterimol/B2: 3.62169	Sterimol/B3: 3.62694
Sterimol/B4: 5.68273	Sterimol/L: 15.6022

Surface and Volume Properties
Accessible surface: 486.357	Positive charged surface: 285.794	Negative charged surface: 200.563	Volume: 241.25
Hydrophobic surface: 350.873	Hydrophilic surface: 135.484

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.