MMsINC Database Search


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MMsINC code: MMs00636111

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C)c1ccccc1CC(=O)NC(CC)(C)C

InChI:

InChI=1/C14H21NO2/c1-5-14(2,3)15-13(16)10-11-8-6-7-9-12(11)17-4/h6-9H,5,10H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6249 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.82626	SlogP: 2.54247	Reactive groups: 0

Topological Properties
Globularity: 0.0918172	Sterimol/B1: 2.93469	Sterimol/B2: 3.76119	Sterimol/B3: 4.86005
Sterimol/B4: 4.87993	Sterimol/L: 14.4455

Surface and Volume Properties
Accessible surface: 488.227	Positive charged surface: 353.165	Negative charged surface: 135.062	Volume: 250.625
Hydrophobic surface: 410.66	Hydrophilic surface: 77.567

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.