MMsINC Database Search


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MMsINC code: MMs02251275

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(C)C)c1ccccc1C(=O)N(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3412 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.78424	SlogP: 2.9558	Reactive groups: 0

Topological Properties
Globularity: 0.200482	Sterimol/B1: 2.48514	Sterimol/B2: 3.17337	Sterimol/B3: 5.46482
Sterimol/B4: 7.00179	Sterimol/L: 12.335

Surface and Volume Properties
Accessible surface: 484.513	Positive charged surface: 327.568	Negative charged surface: 156.945	Volume: 254.5
Hydrophobic surface: 376.449	Hydrophilic surface: 108.064

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.