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MMsINC code: MMs00814684

Type: Neutral
Formula: C₂₀H₂₂N₄O₄

SMILES:

O=C(c1cc([N+](=O)[O-])ccc1NC(=O)CN1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C20H22N4O4/c1-22-9-11-23(12-10-22)14-19(25)21-18-8-7-16(24(27)28)13-17(18)20(26)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.308 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -4.39463	SlogP: 2.0117	Reactive groups: 0

Topological Properties
Globularity: 0.0756008	Sterimol/B1: 3.45714	Sterimol/B2: 4.5737	Sterimol/B3: 6.18244
Sterimol/B4: 7.11808	Sterimol/L: 16.8403

Surface and Volume Properties
Accessible surface: 637.984	Positive charged surface: 404.708	Negative charged surface: 233.276	Volume: 357.375
Hydrophobic surface: 497.548	Hydrophilic surface: 140.436

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

MMs00814685
CHEMBRIDGE-ZINC04954691