MMsINC Database Search


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MMsINC code: MMs00511282

Type: Neutral
Formula: C₂₂H₁₇N₃O₅

SMILES:

O=C1N(CCCC(=O)Nc2c3c(ccc2)cccc3)C(=O)c2c1c([N+](=O)[O-])ccc2

InChI:

InChI=1/C22H17N3O5/c26-19(23-17-10-3-7-14-6-1-2-8-15(14)17)12-5-13-24-21(27)16-9-4-11-18(25(29)30)20(16)22(24)28/h1-4,6-11H,5,12-13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0375 kcal/mol

Physical Properties
Molecular Weight: 403.394 g/mol	logS: -6.68296	SlogP: 3.7629	Reactive groups: 0

Topological Properties
Globularity: 0.0445343	Sterimol/B1: 3.42647	Sterimol/B2: 3.90824	Sterimol/B3: 4.5624
Sterimol/B4: 6.00984	Sterimol/L: 20.0864

Surface and Volume Properties
Accessible surface: 649.923	Positive charged surface: 333.446	Negative charged surface: 306.119	Volume: 360.25
Hydrophobic surface: 481.663	Hydrophilic surface: 168.26

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.