MMsINC Database Search


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MMsINC code: MMs01231566

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

OC1=CC(=O)N(c2c1ccc(N(C)C)c2)C

InChI:

InChI=1/C12H14N2O2/c1-13(2)8-4-5-9-10(6-8)14(3)12(16)7-11(9)15/h4-7,15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5244 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.71069	SlogP: 1.6279	Reactive groups: 0

Topological Properties
Globularity: 0.0204957	Sterimol/B1: 2.05842	Sterimol/B2: 2.51292	Sterimol/B3: 2.51306
Sterimol/B4: 7.24916	Sterimol/L: 12.3074

Surface and Volume Properties
Accessible surface: 419.15	Positive charged surface: 318.298	Negative charged surface: 100.852	Volume: 216
Hydrophobic surface: 333.671	Hydrophilic surface: 85.479

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.