MMsINC Database Search


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MMsINC code: MMs03560861

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(CC)C(=O)NC(CC(=O)NCCC)c1ccccc1

InChI:

InChI=1/C15H22N2O3/c1-3-10-16-14(18)11-13(17-15(19)20-4-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,16,18)(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.4631 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.51851	SlogP: 2.4856	Reactive groups: 0

Topological Properties
Globularity: 0.0760794	Sterimol/B1: 3.61489	Sterimol/B2: 3.8016	Sterimol/B3: 6.3312
Sterimol/B4: 6.37937	Sterimol/L: 15.1241

Surface and Volume Properties
Accessible surface: 576.249	Positive charged surface: 401.916	Negative charged surface: 174.334	Volume: 284.375
Hydrophobic surface: 446.648	Hydrophilic surface: 129.601

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.