MMsINC Database Search


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MMsINC code: MMs01252616

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(CCN1C(=O)C(NC1=O)CC(C)C)c1ccccc1C

InChI:

InChI=1/C16H22N2O3/c1-11(2)10-13-15(19)18(16(20)17-13)8-9-21-14-7-5-4-6-12(14)3/h4-7,11,13H,8-10H2,1-3H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6848 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.5991	SlogP: 2.34032	Reactive groups: 0

Topological Properties
Globularity: 0.174199	Sterimol/B1: 2.15015	Sterimol/B2: 3.72539	Sterimol/B3: 5.44843
Sterimol/B4: 6.19068	Sterimol/L: 14.4383

Surface and Volume Properties
Accessible surface: 537.506	Positive charged surface: 365.376	Negative charged surface: 172.13	Volume: 291
Hydrophobic surface: 416.213	Hydrophilic surface: 121.293

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.