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MMsINC code: MMs00421251

Type: Neutral
Formula: C₁₉H₂₂N₄O₅

SMILES:

o1cccc1CNC(=O)CN1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1

InChI:

InChI=1/C19H22N4O5/c24-18(20-12-17-2-1-11-28-17)13-22-9-7-15(8-10-22)21-19(25)14-3-5-16(6-4-14)23(26)27/h1-6,11,15H,7-10,12-13H2,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1755 kcal/mol

Physical Properties
Molecular Weight: 386.408 g/mol	logS: -4.46355	SlogP: 1.9648	Reactive groups: 0

Topological Properties
Globularity: 0.0349307	Sterimol/B1: 2.63779	Sterimol/B2: 3.36555	Sterimol/B3: 4.07691
Sterimol/B4: 5.51934	Sterimol/L: 23.294

Surface and Volume Properties
Accessible surface: 670.758	Positive charged surface: 384.138	Negative charged surface: 286.62	Volume: 353.625
Hydrophobic surface: 491.332	Hydrophilic surface: 179.426

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

MMs00421252
ASINEX-ZINC04981469