MMsINC Database Search


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MMsINC code: MMs02282290

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)NCCC)cc1)CCCC

InChI:

InChI=1/C15H22N2O3/c1-3-5-11-20-14(18)12-6-8-13(9-7-12)17-15(19)16-10-4-2/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9304 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.3831	SlogP: 3.175	Reactive groups: 0

Topological Properties
Globularity: 0.0133056	Sterimol/B1: 2.73569	Sterimol/B2: 3.00958	Sterimol/B3: 3.07336
Sterimol/B4: 4.84193	Sterimol/L: 21.8951

Surface and Volume Properties
Accessible surface: 590.384	Positive charged surface: 416.887	Negative charged surface: 173.497	Volume: 286.125
Hydrophobic surface: 439.518	Hydrophilic surface: 150.866

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.