MMsINC Database Search


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MMsINC code: MMs00714741

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N(CCCC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3721 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.84681	SlogP: 2.9574	Reactive groups: 0

Topological Properties
Globularity: 0.0478472	Sterimol/B1: 2.48886	Sterimol/B2: 4.09651	Sterimol/B3: 4.19758
Sterimol/B4: 5.31014	Sterimol/L: 15.7385

Surface and Volume Properties
Accessible surface: 485.021	Positive charged surface: 353.332	Negative charged surface: 131.69	Volume: 249.75
Hydrophobic surface: 408.363	Hydrophilic surface: 76.658

Pharmacophoric Properties
Hydrogen bond donors: 0	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.