MMsINC Database Search


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MMsINC code: MMs03158168

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(CCCNC(=O)c1ccc(NC(=O)CCC)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1321 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.80186	SlogP: 2.1915	Reactive groups: 0

Topological Properties
Globularity: 0.0120477	Sterimol/B1: 2.49022	Sterimol/B2: 2.80105	Sterimol/B3: 2.85686
Sterimol/B4: 6.84052	Sterimol/L: 20.09

Surface and Volume Properties
Accessible surface: 584.276	Positive charged surface: 436.398	Negative charged surface: 147.879	Volume: 286.5
Hydrophobic surface: 464.844	Hydrophilic surface: 119.432

Pharmacophoric Properties
Hydrogen bond donors: 2	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.