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MMsINC code: MMs00397721

Type: Neutral
Formula: C₂₀H₂₂N₆O₃

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])CN1CCC(n2nnc3cc(ccc23)C)CC1

InChI:

InChI=1/C20H22N6O3/c1-14-6-7-18-17(12-14)22-23-25(18)15-8-10-24(11-9-15)13-20(27)21-16-4-2-3-5-19(16)26(28)29/h2-7,12,15H,8-11,13H2,1H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.914 kcal/mol

Physical Properties
Molecular Weight: 394.435 g/mol	logS: -4.76152	SlogP: 3.01902	Reactive groups: 0

Topological Properties
Globularity: 0.0499174	Sterimol/B1: 2.7164	Sterimol/B2: 4.38205	Sterimol/B3: 4.62282
Sterimol/B4: 5.05161	Sterimol/L: 20.3549

Surface and Volume Properties
Accessible surface: 665.047	Positive charged surface: 381.874	Negative charged surface: 283.173	Volume: 363.875
Hydrophobic surface: 513.071	Hydrophilic surface: 151.976

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

MMs00397722
ASINEX-ZINC04895346