MMsINC Database Search


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MMsINC code: MMs02075079

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C1N2CCc3cc(NC(=O)CC)cc(CC1)c23

InChI:

InChI=1/C14H16N2O2/c1-2-12(17)15-11-7-9-3-4-13(18)16-6-5-10(8-11)14(9)16/h7-8H,2-6H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.836 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.14186	SlogP: 1.87034	Reactive groups: 0

Topological Properties
Globularity: 0.0335335	Sterimol/B1: 2.57304	Sterimol/B2: 3.18004	Sterimol/B3: 4.14519
Sterimol/B4: 4.99874	Sterimol/L: 15.027

Surface and Volume Properties
Accessible surface: 470.685	Positive charged surface: 333.134	Negative charged surface: 137.551	Volume: 236.875
Hydrophobic surface: 361.855	Hydrophilic surface: 108.83

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.