MMsINC Database Search


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MMsINC code: MMs02075078

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

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

InChI:

InChI=1/C16H20N2O2/c1-16(2,3)15(20)17-12-8-10-4-5-13(19)18-7-6-11(9-12)14(10)18/h8-9H,4-7H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.07 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.5454	SlogP: 2.50644	Reactive groups: 0

Topological Properties
Globularity: 0.0540175	Sterimol/B1: 2.55335	Sterimol/B2: 3.51996	Sterimol/B3: 4.15125
Sterimol/B4: 5.69525	Sterimol/L: 14.9893

Surface and Volume Properties
Accessible surface: 509.985	Positive charged surface: 349.194	Negative charged surface: 160.79	Volume: 270.625
Hydrophobic surface: 388.414	Hydrophilic surface: 121.571

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.