MMsINC Database Search


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MMsINC code: MMs02660272

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C14H21NO2/c1-6-17-13(16)11-7-9-12(10-8-11)15(5)14(2,3)4/h7-10H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.935 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.00286	SlogP: 3.098	Reactive groups: 0

Topological Properties
Globularity: 0.0889659	Sterimol/B1: 2.77212	Sterimol/B2: 4.0053	Sterimol/B3: 4.1631
Sterimol/B4: 5.33275	Sterimol/L: 15.5375

Surface and Volume Properties
Accessible surface: 487.513	Positive charged surface: 348.737	Negative charged surface: 138.775	Volume: 253.25
Hydrophobic surface: 380.246	Hydrophilic surface: 107.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.