MMsINC Database Search


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MMsINC code: MMs03785139

Type: Neutral
Formula: C₂₀H₁₉N₃O₇

SMILES:

O1CN(C(OCc2ccccc2)=O)C(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C20H19N3O7/c24-18(21-15-6-8-16(9-7-15)23(27)28)11-10-17-19(25)30-13-22(17)20(26)29-12-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2198 kcal/mol

Physical Properties
Molecular Weight: 413.386 g/mol	logS: -4.6347	SlogP: 3.1016	Reactive groups: 0

Topological Properties
Globularity: 0.0547249	Sterimol/B1: 2.73172	Sterimol/B2: 3.12396	Sterimol/B3: 4.33757
Sterimol/B4: 9.8005	Sterimol/L: 19.7814

Surface and Volume Properties
Accessible surface: 685.976	Positive charged surface: 363.73	Negative charged surface: 322.246	Volume: 363
Hydrophobic surface: 454.424	Hydrophilic surface: 231.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.