MMsINC Database Search


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MMsINC code: MMs01436196

Type: Neutral
Formula: C₂₀H₂₁N₃O₇

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)Nc1cc([N+](=O)[O-])c(cc1)C)=O

InChI:

InChI=1/C20H21N3O7/c1-3-29-17-7-5-4-6-15(17)20(26)21-11-19(25)30-12-18(24)22-14-9-8-13(2)16(10-14)23(27)28/h4-10H,3,11-12H2,1-2H3,(H,21,26)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.325 kcal/mol

Physical Properties
Molecular Weight: 415.402 g/mol	logS: -5.2639	SlogP: 2.21362	Reactive groups: 1

Topological Properties
Globularity: 0.00962036	Sterimol/B1: 1.969	Sterimol/B2: 3.23333	Sterimol/B3: 3.49999
Sterimol/B4: 8.77817	Sterimol/L: 22.2453

Surface and Volume Properties
Accessible surface: 722.906	Positive charged surface: 426.775	Negative charged surface: 296.131	Volume: 371.125
Hydrophobic surface: 493.176	Hydrophilic surface: 229.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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.