MMsINC Database Search


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MMsINC code: MMs00245195

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccc(nc1)NC(=O)C(C)C

InChI:

InChI=1/C17H19N3O3/c1-11(2)16(21)20-15-8-7-13(10-18-15)19-17(22)12-5-4-6-14(9-12)23-3/h4-11H,1-3H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3924 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.07136	SlogP: 2.937	Reactive groups: 0

Topological Properties
Globularity: 0.0196694	Sterimol/B1: 2.73947	Sterimol/B2: 3.14992	Sterimol/B3: 3.74907
Sterimol/B4: 4.81659	Sterimol/L: 20.0866

Surface and Volume Properties
Accessible surface: 586.944	Positive charged surface: 404.667	Negative charged surface: 182.277	Volume: 303.375
Hydrophobic surface: 452.284	Hydrophilic surface: 134.66

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.