MMsINC Database Search


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MMsINC code: MMs03463493

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O=C(NC(Cc1ccccc1)C=O)C(NC(=O)C)C(C)C

InChI:

InChI=1/C16H22N2O3/c1-11(2)15(17-12(3)20)16(21)18-14(10-19)9-13-7-5-4-6-8-13/h4-8,10-11,14-15H,9H2,1-3H3,(H,17,20)(H,18,21)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0788 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.53571	SlogP: 1.07347	Reactive groups: 1

Topological Properties
Globularity: 0.163185	Sterimol/B1: 2.20398	Sterimol/B2: 5.18051	Sterimol/B3: 5.18789
Sterimol/B4: 5.88851	Sterimol/L: 13.6206

Surface and Volume Properties
Accessible surface: 539.898	Positive charged surface: 335.562	Negative charged surface: 204.336	Volume: 294.125
Hydrophobic surface: 402.783	Hydrophilic surface: 137.115

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.