MMsINC Database Search


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MMsINC code: MMs03153055

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(C(=O)C(NC(=O)c1cccnc1)CC(C)C)C

InChI:

InChI=1/C13H18N2O3/c1-9(2)7-11(13(17)18-3)15-12(16)10-5-4-6-14-8-10/h4-6,8-9,11H,7H2,1-3H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0673 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.24046	SlogP: 1.3991	Reactive groups: 0

Topological Properties
Globularity: 0.0826068	Sterimol/B1: 2.40794	Sterimol/B2: 2.42863	Sterimol/B3: 4.57485
Sterimol/B4: 7.03805	Sterimol/L: 14.1699

Surface and Volume Properties
Accessible surface: 493.752	Positive charged surface: 356.277	Negative charged surface: 137.476	Volume: 248.125
Hydrophobic surface: 375.015	Hydrophilic surface: 118.737

Pharmacophoric Properties
Hydrogen bond donors: 1	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.