MMsINC Database Search


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MMsINC code: MMs03020787

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

Oc1c(cc(NC(=O)C=C)cc1C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C17H25NO2/c1-8-14(19)18-11-9-12(16(2,3)4)15(20)13(10-11)17(5,6)7/h8-10,20H,1H2,2-7H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.511 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -5.13351	SlogP: 4.1117	Reactive groups: 0

Topological Properties
Globularity: 0.121411	Sterimol/B1: 2.73178	Sterimol/B2: 3.44111	Sterimol/B3: 3.90723
Sterimol/B4: 8.13688	Sterimol/L: 14.1972

Surface and Volume Properties
Accessible surface: 528.803	Positive charged surface: 337.453	Negative charged surface: 191.351	Volume: 296.625
Hydrophobic surface: 334.846	Hydrophilic surface: 193.957

Pharmacophoric Properties
Hydrogen bond donors: 2	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.