MMsINC Database Search


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MMsINC code: MMs02209572

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C)c1cc([N+](=O)[O-])c(NC(=O)c2ccc(cc2)-c2ncc(cc2)CCC)cc1

InChI:

InChI=1/C22H21N3O4/c1-3-4-15-5-11-19(23-14-15)16-6-8-17(9-7-16)22(26)24-20-12-10-18(29-2)13-21(20)25(27)28/h5-14H,3-4H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.792 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -6.52343	SlogP: 4.87017	Reactive groups: 0

Topological Properties
Globularity: 0.0118218	Sterimol/B1: 2.447	Sterimol/B2: 3.63159	Sterimol/B3: 3.79952
Sterimol/B4: 5.7593	Sterimol/L: 23.4356

Surface and Volume Properties
Accessible surface: 678.376	Positive charged surface: 403.258	Negative charged surface: 269.526	Volume: 369.75
Hydrophobic surface: 529.483	Hydrophilic surface: 148.893

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.