MMsINC Database Search


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MMsINC code: MMs01543266

Type: Neutral
Formula: C₁₇H₂₃N₃O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])c(NC)cc1)CC(=O)N1CCCCC1CC

InChI:

InChI=1/C17H23N3O5/c1-3-13-6-4-5-9-19(13)16(21)11-25-17(22)12-7-8-14(18-2)15(10-12)20(23)24/h7-8,10,13,18H,3-6,9,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.304 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -3.70301	SlogP: 2.5844	Reactive groups: 0

Topological Properties
Globularity: 0.0209703	Sterimol/B1: 2.45578	Sterimol/B2: 2.59885	Sterimol/B3: 3.47446
Sterimol/B4: 7.90777	Sterimol/L: 17.5323

Surface and Volume Properties
Accessible surface: 605.813	Positive charged surface: 405.749	Negative charged surface: 200.064	Volume: 325.375
Hydrophobic surface: 436.338	Hydrophilic surface: 169.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.