MMsINC Database Search


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MMsINC code: MMs01210166

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O(C)c1ccc(NC(=O)c2n(CC)c(cc2C)C)cc1

InChI:

InChI=1/C16H20N2O2/c1-5-18-12(3)10-11(2)15(18)16(19)17-13-6-8-14(20-4)9-7-13/h6-10H,5H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0745 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.69647	SlogP: 3.65214	Reactive groups: 0

Topological Properties
Globularity: 0.0731367	Sterimol/B1: 2.49605	Sterimol/B2: 2.72517	Sterimol/B3: 4.17404
Sterimol/B4: 7.81272	Sterimol/L: 16.571

Surface and Volume Properties
Accessible surface: 533.398	Positive charged surface: 360.138	Negative charged surface: 173.26	Volume: 280
Hydrophobic surface: 466.394	Hydrophilic surface: 67.004

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.