MMsINC Database Search


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MMsINC code: MMs00636055

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NC(=O)N1CCCCC1

InChI:

InChI=1/C14H18N2O3/c1-19-12-7-5-11(6-8-12)13(17)15-14(18)16-9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6205 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.45808	SlogP: 2.0309	Reactive groups: 0

Topological Properties
Globularity: 0.0240255	Sterimol/B1: 2.58394	Sterimol/B2: 2.99352	Sterimol/B3: 3.00316
Sterimol/B4: 6.3125	Sterimol/L: 16.0883

Surface and Volume Properties
Accessible surface: 501.445	Positive charged surface: 358.598	Negative charged surface: 142.847	Volume: 255.625
Hydrophobic surface: 421.304	Hydrophilic surface: 80.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.