MMsINC Database Search


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MMsINC code: MMs00433756

Type: Neutral
Formula: C₂₁H₂₁N₃O₅

SMILES:

OC=1c2c(N(CCCCC)C(=O)C=1C(=O)Nc1ccc([N+](=O)[O-])cc1)cccc2

InChI:

InChI=1/C21H21N3O5/c1-2-3-6-13-23-17-8-5-4-7-16(17)19(25)18(21(23)27)20(26)22-14-9-11-15(12-10-14)24(28)29/h4-5,7-12,25H,2-3,6,13H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.492 kcal/mol

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -6.13895	SlogP: 4.0394	Reactive groups: 0

Topological Properties
Globularity: 0.0223555	Sterimol/B1: 2.27648	Sterimol/B2: 2.64166	Sterimol/B3: 3.63311
Sterimol/B4: 10.0859	Sterimol/L: 19.8262

Surface and Volume Properties
Accessible surface: 650.474	Positive charged surface: 362.93	Negative charged surface: 287.544	Volume: 360.875
Hydrophobic surface: 458.75	Hydrophilic surface: 191.724

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.