MMsINC Database Search


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MMsINC code: MMs02617157

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

OC(=O)C1(NCCC1)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H23NO2/c1-15(2,3)13-7-5-12(6-8-13)11-16(14(18)19)9-4-10-17-16/h5-8,17H,4,9-11H2,1-3H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0444 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.75465	SlogP: 2.73337	Reactive groups: 0

Topological Properties
Globularity: 0.102923	Sterimol/B1: 2.4122	Sterimol/B2: 4.07039	Sterimol/B3: 4.20724
Sterimol/B4: 4.71426	Sterimol/L: 14.2307

Surface and Volume Properties
Accessible surface: 492.838	Positive charged surface: 344.248	Negative charged surface: 148.591	Volume: 275.75
Hydrophobic surface: 357.764	Hydrophilic surface: 135.074

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