MMsINC Database Search


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MMsINC code: MMs03207347

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

Oc1ccc(cc1/C(=N/O)/C)CCCCCC(C)(C)C

InChI:

InChI=1/C17H27NO2/c1-13(18-20)15-12-14(9-10-16(15)19)8-6-5-7-11-17(2,3)4/h9-10,12,19-20H,5-8,11H2,1-4H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7796 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -5.7461	SlogP: 4.73937	Reactive groups: 0

Topological Properties
Globularity: 0.0788088	Sterimol/B1: 2.5105	Sterimol/B2: 2.51206	Sterimol/B3: 5.56136
Sterimol/B4: 6.71787	Sterimol/L: 16.6118

Surface and Volume Properties
Accessible surface: 589.011	Positive charged surface: 412.134	Negative charged surface: 176.877	Volume: 303.375
Hydrophobic surface: 423.543	Hydrophilic surface: 165.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.