MMsINC Database Search


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MMsINC code: MMs00708160

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1-c1[nH]c(nc1-c1ccccc1)-c1cc(ccc1C)
C

InChI:

InChI=1/C24H21N3O3/c1-15-9-10-16(2)19(13-15)24-25-22(17-7-5-4-6-8-17)23(26-24)20-14-18(27(28)29)11-12-21(20)30-3/h4-14H,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.036 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -9.25357	SlogP: 5.94434	Reactive groups: 0

Topological Properties
Globularity: 0.139852	Sterimol/B1: 4.11838	Sterimol/B2: 4.58732	Sterimol/B3: 5.51839
Sterimol/B4: 8.88321	Sterimol/L: 14.7702

Surface and Volume Properties
Accessible surface: 671.544	Positive charged surface: 387.959	Negative charged surface: 283.586	Volume: 386
Hydrophobic surface: 571.225	Hydrophilic surface: 100.319

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

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Ions/Tautomers related molecules: no related molecules available.