MMsINC Database Search


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MMsINC code: MMs00709943

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)C)c1N)CC

InChI:

InChI=1/C12H14N2O2/c1-3-16-12(15)11-10(13)8-6-7(2)4-5-9(8)14-11/h4-6,14H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3966 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.73144	SlogP: 2.23522	Reactive groups: 0

Topological Properties
Globularity: 0.0117397	Sterimol/B1: 2.37513	Sterimol/B2: 2.51413	Sterimol/B3: 3.45068
Sterimol/B4: 5.57248	Sterimol/L: 15.2057

Surface and Volume Properties
Accessible surface: 445.175	Positive charged surface: 293.592	Negative charged surface: 145.673	Volume: 214.625
Hydrophobic surface: 313.756	Hydrophilic surface: 131.419

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.