MMsINC Database Search


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MMsINC code: MMs01744287

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

O1CC2(CO)C(C(C1c1cccnc1)C(=CC2C)C)C

InChI:

InChI=1/C17H23NO2/c1-11-7-12(2)17(9-19)10-20-16(15(11)13(17)3)14-5-4-6-18-8-14/h4-8,12-13,15-16,19H,9-10H2,1-3H3/t12-,13+,15+,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.771 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -1.9958	SlogP: 3.0754	Reactive groups: 0

Topological Properties
Globularity: 0.179949	Sterimol/B1: 2.51503	Sterimol/B2: 2.8898	Sterimol/B3: 4.80347
Sterimol/B4: 6.73843	Sterimol/L: 13.759

Surface and Volume Properties
Accessible surface: 467.902	Positive charged surface: 354.389	Negative charged surface: 113.513	Volume: 278.125
Hydrophobic surface: 364.855	Hydrophilic surface: 103.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.