MMsINC Database Search


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MMsINC code: MMs01224634

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1169 kcal/mol

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

Topological Properties
Globularity: 0.073329	Sterimol/B1: 2.32118	Sterimol/B2: 2.39741	Sterimol/B3: 4.72353
Sterimol/B4: 5.88417	Sterimol/L: 15.0118

Surface and Volume Properties
Accessible surface: 469.684	Positive charged surface: 300.101	Negative charged surface: 169.583	Volume: 236.5
Hydrophobic surface: 296.423	Hydrophilic surface: 173.261

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.