MMsINC Database Search


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MMsINC code: MMs02281348

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

ON1C(CC(CC1(C)C)C#Cc1ccccc1)(C)C

InChI:

InChI=1/C17H23NO/c1-16(2)12-15(13-17(3,4)18(16)19)11-10-14-8-6-5-7-9-14/h5-9,15,19H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.698 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -3.47471	SlogP: 3.69651	Reactive groups: 0

Topological Properties
Globularity: 0.126077	Sterimol/B1: 2.41467	Sterimol/B2: 3.81784	Sterimol/B3: 4.25467
Sterimol/B4: 7.1245	Sterimol/L: 14.0648

Surface and Volume Properties
Accessible surface: 503.22	Positive charged surface: 325.288	Negative charged surface: 177.932	Volume: 282.875
Hydrophobic surface: 413.723	Hydrophilic surface: 89.497

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.