MMsINC Database Search


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MMsINC code: MMs03002803

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OCCNC(=O)C(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C14H20N2O3/c1-2-3-4-11-5-7-12(8-6-11)16-14(19)13(18)15-9-10-17/h5-8,17H,2-4,9-10H2,1H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7375 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.57658	SlogP: 1.07617	Reactive groups: 0

Topological Properties
Globularity: 0.03372	Sterimol/B1: 2.4909	Sterimol/B2: 2.52921	Sterimol/B3: 4.30138
Sterimol/B4: 6.05585	Sterimol/L: 18.5295

Surface and Volume Properties
Accessible surface: 550.682	Positive charged surface: 387.823	Negative charged surface: 162.859	Volume: 264.25
Hydrophobic surface: 378.097	Hydrophilic surface: 172.585

Pharmacophoric Properties
Hydrogen bond donors: 3	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.