MMsINC Database Search


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MMsINC code: MMs00302227

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CC

InChI:

InChI=1/C14H16N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-6,10,12,15-16H,2,7H2,1H3,(H,17,18)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4925 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.27689	SlogP: 2.31337	Reactive groups: 0

Topological Properties
Globularity: 0.0532535	Sterimol/B1: 2.39313	Sterimol/B2: 2.77746	Sterimol/B3: 3.10277
Sterimol/B4: 8.25528	Sterimol/L: 12.4641

Surface and Volume Properties
Accessible surface: 466.956	Positive charged surface: 291.76	Negative charged surface: 169.403	Volume: 237.625
Hydrophobic surface: 318.643	Hydrophilic surface: 148.313

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.