MMsINC Database Search


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MMsINC code: MMs00453305

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C13H18N2O3/c1-9(11-7-5-4-6-8-11)14-13(17)15-10(2)12(16)18-3/h4-10H,1-3H3,(H2,14,15,17)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.275 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.43482	SlogP: 1.7038	Reactive groups: 1

Topological Properties
Globularity: 0.0633439	Sterimol/B1: 2.15992	Sterimol/B2: 2.9043	Sterimol/B3: 4.06001
Sterimol/B4: 6.19558	Sterimol/L: 16.124

Surface and Volume Properties
Accessible surface: 513.701	Positive charged surface: 339.175	Negative charged surface: 174.526	Volume: 249.5
Hydrophobic surface: 385.571	Hydrophilic surface: 128.13

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.