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MMsINC code: MMs01923784

Type: Neutral
Formula: C₂₀H₂₂N₆O₃

SMILES:

O(CC)c1ccc(Nc2nc(nc(N)c2[N+](=O)[O-])N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C20H22N6O3/c1-3-29-16-11-9-15(10-12-16)22-19-17(26(27)28)18(21)23-20(24-19)25(2)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H3,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3781 kcal/mol

Physical Properties
Molecular Weight: 394.435 g/mol	logS: -5.71633	SlogP: 4.0121	Reactive groups: 0

Topological Properties
Globularity: 0.0825751	Sterimol/B1: 3.95225	Sterimol/B2: 4.0191	Sterimol/B3: 4.03524
Sterimol/B4: 9.20265	Sterimol/L: 17.1215

Surface and Volume Properties
Accessible surface: 662.975	Positive charged surface: 413.408	Negative charged surface: 249.567	Volume: 371
Hydrophobic surface: 456.981	Hydrophilic surface: 205.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.