MMsINC Database Search


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MMsINC code: MMs00784145

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1234 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.96656	SlogP: 3.0037	Reactive groups: 0

Topological Properties
Globularity: 0.13439	Sterimol/B1: 2.40473	Sterimol/B2: 2.41951	Sterimol/B3: 5.58254
Sterimol/B4: 7.89863	Sterimol/L: 12.731

Surface and Volume Properties
Accessible surface: 491.326	Positive charged surface: 346.852	Negative charged surface: 144.474	Volume: 252.25
Hydrophobic surface: 412.99	Hydrophilic surface: 78.336

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.