MMsINC Database Search


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MMsINC code: MMs03028334

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

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

InChI:

InChI=1/C16H24N2O2/c1-4-6-13(7-5-2)16(20)18-15-10-8-14(9-11-15)17-12(3)19/h8-11,13H,4-7H2,1-3H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8771 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -4.2682	SlogP: 3.7999	Reactive groups: 0

Topological Properties
Globularity: 0.0545493	Sterimol/B1: 2.24811	Sterimol/B2: 3.28336	Sterimol/B3: 4.06431
Sterimol/B4: 8.96584	Sterimol/L: 16.9092

Surface and Volume Properties
Accessible surface: 567.636	Positive charged surface: 388.949	Negative charged surface: 178.688	Volume: 292.875
Hydrophobic surface: 446.126	Hydrophilic surface: 121.51

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.