MMsINC Database Search


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MMsINC code: MMs02323985

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O(C(=O)CCc1c2cc(N)ccc2[nH]c1)C

InChI:

InChI=1/C12H14N2O2/c1-16-12(15)5-2-8-7-14-11-4-3-9(13)6-10(8)11/h3-4,6-7,14H,2,5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8401 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.72078	SlogP: 1.85567	Reactive groups: 1

Topological Properties
Globularity: 0.041291	Sterimol/B1: 2.33297	Sterimol/B2: 3.45706	Sterimol/B3: 3.94583
Sterimol/B4: 5.7546	Sterimol/L: 13.9637

Surface and Volume Properties
Accessible surface: 449.085	Positive charged surface: 313.205	Negative charged surface: 131.17	Volume: 214.375
Hydrophobic surface: 297.646	Hydrophilic surface: 151.439

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.