MMsINC Database Search


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MMsINC code: MMs03095560

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CCCCC

InChI:

InChI=1/C14H20N2O2/c1-3-4-5-6-14(18)16-13-9-7-12(8-10-13)15-11(2)17/h7-10H,3-6H2,1-2H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.176 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.55121	SlogP: 3.1638	Reactive groups: 0

Topological Properties
Globularity: 0.0262074	Sterimol/B1: 2.77429	Sterimol/B2: 3.05594	Sterimol/B3: 3.4597
Sterimol/B4: 4.52799	Sterimol/L: 19.051

Surface and Volume Properties
Accessible surface: 528.99	Positive charged surface: 365.459	Negative charged surface: 163.531	Volume: 258.25
Hydrophobic surface: 412.299	Hydrophilic surface: 116.691

Pharmacophoric Properties
Hydrogen bond donors: 2	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.