MMsINC Database Search


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MMsINC code: MMs00649065

Type: Neutral
Formula: C₂₁H₁₇N₃O₅

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(=O)N(Cc1ccccc1)c1ncccc1)C

InChI:

InChI=1/C21H17N3O5/c1-29-21(26)17-11-16(12-18(13-17)24(27)28)20(25)23(19-9-5-6-10-22-19)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.908 kcal/mol

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -5.24186	SlogP: 3.8898	Reactive groups: 0

Topological Properties
Globularity: 0.0403287	Sterimol/B1: 3.14376	Sterimol/B2: 3.74287	Sterimol/B3: 5.44039
Sterimol/B4: 6.60415	Sterimol/L: 16.6187

Surface and Volume Properties
Accessible surface: 615.736	Positive charged surface: 353.424	Negative charged surface: 262.312	Volume: 350.875
Hydrophobic surface: 464.759	Hydrophilic surface: 150.977

Pharmacophoric Properties
Hydrogen bond donors: 0	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.