MMsINC Database Search


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MMsINC code: MMs01408357

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(C(=O)c1ccccc1Nc1ccccc1)C(C(=O)NC(=O)N)C

InChI:

InChI=1/C17H17N3O4/c1-11(15(21)20-17(18)23)24-16(22)13-9-5-6-10-14(13)19-12-7-3-2-4-8-12/h2-11,19H,1H3,(H3,18,20,21,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1818 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.22123	SlogP: 2.1704	Reactive groups: 0

Topological Properties
Globularity: 0.086837	Sterimol/B1: 2.93368	Sterimol/B2: 4.48808	Sterimol/B3: 4.95736
Sterimol/B4: 7.44818	Sterimol/L: 14.9896

Surface and Volume Properties
Accessible surface: 572.21	Positive charged surface: 346.154	Negative charged surface: 226.057	Volume: 303.875
Hydrophobic surface: 361.308	Hydrophilic surface: 210.902

Pharmacophoric Properties
Hydrogen bond donors: 3	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.