MMsINC Database Search


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MMsINC code: MMs01386545

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(CCN1C(=O)C(NC1=O)CC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O3/c1-11(2)10-14-15(19)18(16(20)17-14)8-9-21-13-6-4-12(3)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,17,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2222 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.91255	SlogP: 2.34032	Reactive groups: 0

Topological Properties
Globularity: 0.0654204	Sterimol/B1: 2.73825	Sterimol/B2: 3.04453	Sterimol/B3: 4.67103
Sterimol/B4: 6.3	Sterimol/L: 17.5951

Surface and Volume Properties
Accessible surface: 562.88	Positive charged surface: 367.546	Negative charged surface: 195.334	Volume: 290.5
Hydrophobic surface: 429.489	Hydrophilic surface: 133.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.