MMsINC Database Search


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MMsINC code: MMs01563099

Type: Neutral
Formula: C₂₁H₂₅N₃O₆

SMILES:

O(C)c1c(OC)cc(NC(=O)c2cc([N+](=O)[O-])c(N3CCCCC3)cc2)cc1OC

InChI:

InChI=1/C21H25N3O6/c1-28-18-12-15(13-19(29-2)20(18)30-3)22-21(25)14-7-8-16(17(11-14)24(26)27)23-9-5-4-6-10-23/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.064 kcal/mol

Physical Properties
Molecular Weight: 415.446 g/mol	logS: -4.9778	SlogP: 3.8632	Reactive groups: 0

Topological Properties
Globularity: 0.0385099	Sterimol/B1: 2.40443	Sterimol/B2: 3.69015	Sterimol/B3: 4.03789
Sterimol/B4: 9.33244	Sterimol/L: 20.2371

Surface and Volume Properties
Accessible surface: 680.547	Positive charged surface: 504.518	Negative charged surface: 176.029	Volume: 383.625
Hydrophobic surface: 550.678	Hydrophilic surface: 129.869

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.