MMsINC Database Search


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MMsINC code: MMs00685555

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C)c1ccc(cc1)-c1nc([nH]c1-c1ccc(OC)cc1)-c1ccccc1[N+](=O)[O-
]

InChI:

InChI=1/C23H19N3O4/c1-29-17-11-7-15(8-12-17)21-22(16-9-13-18(30-2)14-10-16)25-23(24-21)19-5-3-4-6-20(19)26(27)28/h3-14H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.723 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -8.35611	SlogP: 5.3361	Reactive groups: 0

Topological Properties
Globularity: 0.042812	Sterimol/B1: 2.28847	Sterimol/B2: 2.50865	Sterimol/B3: 4.04317
Sterimol/B4: 9.72841	Sterimol/L: 16.9073

Surface and Volume Properties
Accessible surface: 654.105	Positive charged surface: 405.753	Negative charged surface: 248.353	Volume: 372.625
Hydrophobic surface: 554.588	Hydrophilic surface: 99.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.