MMsINC Database Search


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MMsINC code: MMs00046321

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

O(C(=O)c1cc(N)c(NC(C)C)cc1)C

InChI:

InChI=1/C11H16N2O2/c1-7(2)13-10-5-4-8(6-9(10)12)11(14)15-3/h4-7,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6583 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.93837	SlogP: 1.8757	Reactive groups: 0

Topological Properties
Globularity: 0.0453177	Sterimol/B1: 2.46177	Sterimol/B2: 3.39379	Sterimol/B3: 4.1178
Sterimol/B4: 5.30225	Sterimol/L: 13.8998

Surface and Volume Properties
Accessible surface: 443.988	Positive charged surface: 322.978	Negative charged surface: 121.01	Volume: 210
Hydrophobic surface: 300.351	Hydrophilic surface: 143.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.