MMsINC Database Search


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MMsINC code: MMs03039576

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(=O)C(N)c1ccc(cc1)C(C)(C)C)CC

InChI:

InChI=1/C14H21NO2/c1-5-17-13(16)12(15)10-6-8-11(9-7-10)14(2,3)4/h6-9,12H,5,15H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2218 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.80476	SlogP: 2.6425	Reactive groups: 0

Topological Properties
Globularity: 0.115438	Sterimol/B1: 2.10449	Sterimol/B2: 3.6172	Sterimol/B3: 3.86793
Sterimol/B4: 7.40811	Sterimol/L: 13.6429

Surface and Volume Properties
Accessible surface: 495.243	Positive charged surface: 335.508	Negative charged surface: 159.735	Volume: 251.375
Hydrophobic surface: 337.814	Hydrophilic surface: 157.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.