MMsINC Database Search


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MMsINC code: MMs02021616

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(C)c1ccc(NC(=O)CC(NCc2cccnc2)C(O)=O)cc1

InChI:

InChI=1/C17H19N3O4/c1-24-14-6-4-13(5-7-14)20-16(21)9-15(17(22)23)19-11-12-3-2-8-18-10-12/h2-8,10,15,19H,9,11H2,1H3,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2643 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -1.79181	SlogP: 1.9282	Reactive groups: 0

Topological Properties
Globularity: 0.0617115	Sterimol/B1: 3.64543	Sterimol/B2: 4.01015	Sterimol/B3: 4.81153
Sterimol/B4: 7.73263	Sterimol/L: 16.694

Surface and Volume Properties
Accessible surface: 592.137	Positive charged surface: 418.493	Negative charged surface: 173.644	Volume: 309
Hydrophobic surface: 439.411	Hydrophilic surface: 152.726

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.