MMsINC Database Search


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MMsINC code: MMs00853311

Type: Neutral
Formula: C₁₇H₂₈N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N(CC(C)C)CC(C)C

InChI:

InChI=1/C17H28N2O2/c1-10(2)8-19(9-11(3)4)17(21)16-12(5)15(14(7)20)13(6)18-16/h10-11,18H,8-9H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7251 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -2.26879	SlogP: 3.58834	Reactive groups: 0

Topological Properties
Globularity: 0.0995284	Sterimol/B1: 2.12384	Sterimol/B2: 3.12306	Sterimol/B3: 3.81791
Sterimol/B4: 8.59718	Sterimol/L: 14.8798

Surface and Volume Properties
Accessible surface: 555.999	Positive charged surface: 364.173	Negative charged surface: 191.826	Volume: 315.375
Hydrophobic surface: 425.416	Hydrophilic surface: 130.583

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.