MMsINC Database Search


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MMsINC code: MMs00279590

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(NC(=O)C(=O)NCc1ncccc1)C

InChI:

InChI=1/C17H19N3O3/c1-12(13-6-8-15(23-2)9-7-13)20-17(22)16(21)19-11-14-5-3-4-10-18-14/h3-10,12H,11H2,1-2H3,(H,19,21)(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0139 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.74385	SlogP: 1.9457	Reactive groups: 0

Topological Properties
Globularity: 0.0493183	Sterimol/B1: 2.27669	Sterimol/B2: 2.3654	Sterimol/B3: 5.41589
Sterimol/B4: 6.61183	Sterimol/L: 19.8174

Surface and Volume Properties
Accessible surface: 603.109	Positive charged surface: 398.88	Negative charged surface: 204.23	Volume: 304.125
Hydrophobic surface: 462.712	Hydrophilic surface: 140.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.