MMsINC Database Search


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MMsINC code: MMs02914216

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CC(NC(=O)C(CC)c1ccccc1)C)C

InChI:

InChI=1/C14H21NO2/c1-4-13(12-8-6-5-7-9-12)14(16)15-11(2)10-17-3/h5-9,11,13H,4,10H2,1-3H3,(H,15,16)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3196 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.77932	SlogP: 2.3313	Reactive groups: 0

Topological Properties
Globularity: 0.109889	Sterimol/B1: 2.15472	Sterimol/B2: 2.42984	Sterimol/B3: 4.58881
Sterimol/B4: 6.52422	Sterimol/L: 15.0162

Surface and Volume Properties
Accessible surface: 500.191	Positive charged surface: 364.908	Negative charged surface: 135.284	Volume: 255.25
Hydrophobic surface: 428.239	Hydrophilic surface: 71.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.