MMsINC Database Search


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MMsINC code: MMs03701431

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C(=O)C(NC(=O)NCc1cccnc1)Cc1ccccc1)C

InChI:

InChI=1/C17H19N3O3/c1-23-16(21)15(10-13-6-3-2-4-7-13)20-17(22)19-12-14-8-5-9-18-11-14/h2-9,11,15H,10,12H2,1H3,(H2,19,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9303 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.35163	SlogP: 1.93147	Reactive groups: 1

Topological Properties
Globularity: 0.074361	Sterimol/B1: 2.0444	Sterimol/B2: 3.39263	Sterimol/B3: 3.62402
Sterimol/B4: 10.9143	Sterimol/L: 14.964

Surface and Volume Properties
Accessible surface: 598.925	Positive charged surface: 411.386	Negative charged surface: 187.539	Volume: 305.25
Hydrophobic surface: 498.664	Hydrophilic surface: 100.261

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.