MMsINC Database Search


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MMsINC code: MMs02237529

Type: Neutral
Formula: C₂₀H₂₁N₃O₇

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)N2CCCCC2CO)c1[N+](=O)[
O-]

InChI:

InChI=1/C20H21N3O7/c24-12-16-4-1-2-11-21(16)20(25)17-5-3-6-18(19(17)23(28)29)30-13-14-7-9-15(10-8-14)22(26)27/h3,5-10,16,24H,1-2,4,11-13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.777 kcal/mol

Physical Properties
Molecular Weight: 415.402 g/mol	logS: -5.37537	SlogP: 3.3354	Reactive groups: 0

Topological Properties
Globularity: 0.0670832	Sterimol/B1: 2.54963	Sterimol/B2: 2.61046	Sterimol/B3: 4.98456
Sterimol/B4: 7.74961	Sterimol/L: 18.7118

Surface and Volume Properties
Accessible surface: 647.818	Positive charged surface: 364.484	Negative charged surface: 283.334	Volume: 358.625
Hydrophobic surface: 453.587	Hydrophilic surface: 194.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.