MMsINC Database Search


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MMsINC code: MMs01563098

Type: Neutral
Formula: C₂₀H₂₃N₃O₇

SMILES:

O1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H23N3O7/c1-27-17-11-14(12-18(28-2)19(17)29-3)21-20(24)13-4-5-15(16(10-13)23(25)26)22-6-8-30-9-7-22/h4-5,10-12H,6-9H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.704 kcal/mol

Physical Properties
Molecular Weight: 417.418 g/mol	logS: -4.51513	SlogP: 2.7095	Reactive groups: 0

Topological Properties
Globularity: 0.0394027	Sterimol/B1: 2.41593	Sterimol/B2: 3.83901	Sterimol/B3: 3.97464
Sterimol/B4: 9.32888	Sterimol/L: 19.3128

Surface and Volume Properties
Accessible surface: 676.793	Positive charged surface: 511.203	Negative charged surface: 165.59	Volume: 372.5
Hydrophobic surface: 534.194	Hydrophilic surface: 142.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.