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MMsINC code: MMs00397727

Type: Neutral
Formula: C₂₀H₂₂N₆O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CN1CCC(n2nnc3cc(ccc23)C)CC1

InChI:

InChI=1/C20H22N6O3/c1-14-2-7-19-18(12-14)22-23-25(19)16-8-10-24(11-9-16)13-20(27)21-15-3-5-17(6-4-15)26(28)29/h2-7,12,16H,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)=109.043 kcal/mol

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

Topological Properties
Globularity: 0.042378	Sterimol/B1: 2.83163	Sterimol/B2: 4.06165	Sterimol/B3: 4.72353
Sterimol/B4: 5.61239	Sterimol/L: 21.88

Surface and Volume Properties
Accessible surface: 671.372	Positive charged surface: 381.707	Negative charged surface: 289.665	Volume: 362
Hydrophobic surface: 499.654	Hydrophilic surface: 171.718

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

MMs00397728
ASINEX-ZINC04895351