MMsINC Database Search


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MMsINC code: MMs01224635

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)CCC1(NC(=O)NC1=O)C

InChI:

InChI=1/C13H16N2O3/c1-13(11(16)14-12(17)15-13)8-7-9-3-5-10(18-2)6-4-9/h3-6H,7-8H2,1-2H3,(H2,14,15,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6456 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.54921	SlogP: 1.22587	Reactive groups: 0

Topological Properties
Globularity: 0.0705213	Sterimol/B1: 2.45303	Sterimol/B2: 2.74796	Sterimol/B3: 4.5067
Sterimol/B4: 5.98525	Sterimol/L: 14.42

Surface and Volume Properties
Accessible surface: 472.834	Positive charged surface: 304.429	Negative charged surface: 168.405	Volume: 234.625
Hydrophobic surface: 299.865	Hydrophilic surface: 172.969

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.