MMsINC Database Search


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MMsINC code: MMs01579338

Type: Neutral
Formula: C₂₀H₂₃N₃O₆

SMILES:

O(CC(=O)N(CC(=O)Nc1ccccc1CC)C)c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C20H23N3O6/c1-4-14-7-5-6-8-16(14)21-19(24)12-22(2)20(25)13-29-18-10-9-15(28-3)11-17(18)23(26)27/h5-11H,4,12-13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.872 kcal/mol

Physical Properties
Molecular Weight: 401.419 g/mol	logS: -5.01457	SlogP: 2.64167	Reactive groups: 0

Topological Properties
Globularity: 0.0813096	Sterimol/B1: 2.43164	Sterimol/B2: 5.11595	Sterimol/B3: 5.61223
Sterimol/B4: 6.96927	Sterimol/L: 20.3738

Surface and Volume Properties
Accessible surface: 682.184	Positive charged surface: 436.146	Negative charged surface: 246.038	Volume: 371.25
Hydrophobic surface: 520.154	Hydrophilic surface: 162.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.