MMsINC Database Search


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MMsINC code: MMs00653399

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NC(C(C)(C)C)C

InChI:

InChI=1/C16H21NO2/c1-10-12-8-6-7-9-13(12)19-14(10)15(18)17-11(2)16(3,4)5/h6-9,11H,1-5H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5609 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -4.54946	SlogP: 3.90562	Reactive groups: 0

Topological Properties
Globularity: 0.0711868	Sterimol/B1: 1.99527	Sterimol/B2: 3.5303	Sterimol/B3: 4.07171
Sterimol/B4: 7.26275	Sterimol/L: 15.336

Surface and Volume Properties
Accessible surface: 509.373	Positive charged surface: 315.949	Negative charged surface: 187.496	Volume: 269.625
Hydrophobic surface: 410.11	Hydrophilic surface: 99.263

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

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.