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MMsINC code: MMs00396342

Type: Neutral
Formula: C₂₁H₂₅N₃O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C21H25N3O6/c1-28-18-12-16(13-19(29-2)20(18)30-3)21(25)23-9-7-22(8-10-23)14-15-5-4-6-17(11-15)24(26)27/h4-6,11-13H,7-10,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.598 kcal/mol

Physical Properties
Molecular Weight: 415.446 g/mol	logS: -4.18102	SlogP: 2.845	Reactive groups: 0

Topological Properties
Globularity: 0.0995578	Sterimol/B1: 2.56886	Sterimol/B2: 2.80951	Sterimol/B3: 5.92826
Sterimol/B4: 8.01788	Sterimol/L: 17.7715

Surface and Volume Properties
Accessible surface: 688.54	Positive charged surface: 492.623	Negative charged surface: 195.917	Volume: 383.75
Hydrophobic surface: 545.744	Hydrophilic surface: 142.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00396343
ASINEX-ZINC04892361