MMsINC Database Search


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MMsINC code: MMs02978234

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C(C)C)CCCNC(=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H24N2O3/c1-12(2)21-11-7-10-17-15(19)16(20)18-13(3)14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,17,19)(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.244 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.02962	SlogP: 1.8906	Reactive groups: 0

Topological Properties
Globularity: 0.0312687	Sterimol/B1: 2.56125	Sterimol/B2: 2.68627	Sterimol/B3: 4.04442
Sterimol/B4: 5.69283	Sterimol/L: 20.1215

Surface and Volume Properties
Accessible surface: 610.22	Positive charged surface: 407.083	Negative charged surface: 203.136	Volume: 301.125
Hydrophobic surface: 448.737	Hydrophilic surface: 161.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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.