MMsINC Database Search


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MMsINC code: MMs02546325

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

o1c(ccc1COc1ccc(cc1C)C)C(=O)NN

InChI:

InChI=1/C14H16N2O3/c1-9-3-5-12(10(2)7-9)18-8-11-4-6-13(19-11)14(17)16-15/h3-7H,8,15H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4591 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.97409	SlogP: 2.34534	Reactive groups: 0

Topological Properties
Globularity: 0.0931868	Sterimol/B1: 2.87672	Sterimol/B2: 3.52621	Sterimol/B3: 4.43115
Sterimol/B4: 4.7232	Sterimol/L: 16.4516

Surface and Volume Properties
Accessible surface: 524.645	Positive charged surface: 325.334	Negative charged surface: 199.311	Volume: 251.625
Hydrophobic surface: 372.496	Hydrophilic surface: 152.149

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.