MMsINC Database Search


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MMsINC code: MMs00603649

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C)c1ccccc1CNC(=O)C(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.325 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.02273	SlogP: 3.014	Reactive groups: 0

Topological Properties
Globularity: 0.0804845	Sterimol/B1: 2.3844	Sterimol/B2: 3.61259	Sterimol/B3: 4.49125
Sterimol/B4: 5.92264	Sterimol/L: 14.499

Surface and Volume Properties
Accessible surface: 491.017	Positive charged surface: 348.09	Negative charged surface: 142.928	Volume: 251.125
Hydrophobic surface: 408.089	Hydrophilic surface: 82.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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.