MMsINC Database Search


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MMsINC code: MMs02627507

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CC)c1ccc(NC(=O)C(CCC)C)cc1

InChI:

InChI=1/C14H21NO2/c1-4-6-11(3)14(16)15-12-7-9-13(10-8-12)17-5-2/h7-11H,4-6H2,1-3H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.74 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.4059	SlogP: 3.46	Reactive groups: 0

Topological Properties
Globularity: 0.0348218	Sterimol/B1: 2.17488	Sterimol/B2: 2.3904	Sterimol/B3: 3.99397
Sterimol/B4: 5.13764	Sterimol/L: 18.0721

Surface and Volume Properties
Accessible surface: 516.386	Positive charged surface: 357.261	Negative charged surface: 159.126	Volume: 251.75
Hydrophobic surface: 409.922	Hydrophilic surface: 106.464

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

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.