MMsINC Database Search


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MMsINC code: MMs02546725

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

O(CC(C)C)c1cc(ccc1)C(=O)NN

InChI:

InChI=1/C11H16N2O2/c1-8(2)7-15-10-5-3-4-9(6-10)11(14)13-12/h3-6,8H,7,12H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8283 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -2.39806	SlogP: 1.3249	Reactive groups: 0

Topological Properties
Globularity: 0.0280236	Sterimol/B1: 2.33733	Sterimol/B2: 2.41684	Sterimol/B3: 3.58793
Sterimol/B4: 6.09422	Sterimol/L: 15.3361

Surface and Volume Properties
Accessible surface: 445.652	Positive charged surface: 291.146	Negative charged surface: 154.506	Volume: 210.25
Hydrophobic surface: 269.234	Hydrophilic surface: 176.418

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.