MMsINC Database Search


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MMsINC code: MMs03739584

Type: Neutral
Formula: C₂₂H₁₇N₃O₅

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)COc1ccc([N+](=O)[O-])cc1)cc(cc2)C

InChI:

InChI=1/C22H17N3O5/c1-14-6-11-20-19(12-14)24-22(30-20)17-4-2-3-5-18(17)23-21(26)13-29-16-9-7-15(8-10-16)25(27)28/h2-12H,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.034 kcal/mol

Physical Properties
Molecular Weight: 403.394 g/mol	logS: -8.01151	SlogP: 4.72892	Reactive groups: 0

Topological Properties
Globularity: 0.0166794	Sterimol/B1: 2.3674	Sterimol/B2: 2.61548	Sterimol/B3: 3.12541
Sterimol/B4: 11.5073	Sterimol/L: 19.0411

Surface and Volume Properties
Accessible surface: 674.441	Positive charged surface: 353.287	Negative charged surface: 321.155	Volume: 363.75
Hydrophobic surface: 518.349	Hydrophilic surface: 156.092

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.