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MMsINC code: MMs00321908

Type: Neutral
Formula: C₂₀H₂₁N₅O₄

SMILES:

O(CC)c1ccc(Nc2nc(C)c([N+](=O)[O-])c(n2)Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H21N5O4/c1-4-29-17-11-7-15(8-12-17)23-20-21-13(2)18(25(26)27)19(24-20)22-14-5-9-16(28-3)10-6-14/h5-12H,4H2,1-3H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5161 kcal/mol

Physical Properties
Molecular Weight: 395.419 g/mol	logS: -5.97297	SlogP: 4.58772	Reactive groups: 0

Topological Properties
Globularity: 0.033865	Sterimol/B1: 2.78157	Sterimol/B2: 3.99681	Sterimol/B3: 4.86347
Sterimol/B4: 7.88022	Sterimol/L: 18.8517

Surface and Volume Properties
Accessible surface: 686.952	Positive charged surface: 431.927	Negative charged surface: 255.025	Volume: 364
Hydrophobic surface: 523.106	Hydrophilic surface: 163.846

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: 0

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Ions/Tautomers related molecules: no related molecules available.