MMsINC Database Search


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MMsINC code: MMs02850576

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=C(NCC(=O)N(C)C)Cc1ccccc1

InChI:

InChI=1/C12H16N2O2/c1-14(2)12(16)9-13-11(15)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8875 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.65906	SlogP: 0.43347	Reactive groups: 0

Topological Properties
Globularity: 0.0611912	Sterimol/B1: 2.91612	Sterimol/B2: 3.61703	Sterimol/B3: 3.62129
Sterimol/B4: 4.15837	Sterimol/L: 15.7125

Surface and Volume Properties
Accessible surface: 469.306	Positive charged surface: 337.139	Negative charged surface: 132.167	Volume: 225.25
Hydrophobic surface: 391.956	Hydrophilic surface: 77.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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.