MMsINC Database Search


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MMsINC code: MMs00059965

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C12H16N2O2/c1-8(2)12(16)14-11-6-4-5-10(7-11)13-9(3)15/h4-8H,1-3H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6882 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.20732	SlogP: 2.2395	Reactive groups: 0

Topological Properties
Globularity: 0.041196	Sterimol/B1: 2.14478	Sterimol/B2: 2.40807	Sterimol/B3: 4.42522
Sterimol/B4: 5.87638	Sterimol/L: 15.4426

Surface and Volume Properties
Accessible surface: 462.859	Positive charged surface: 299.008	Negative charged surface: 163.851	Volume: 222.125
Hydrophobic surface: 338.847	Hydrophilic surface: 124.012

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.