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MMsINC code: MMs00817044

Type: Neutral
Formula: C₁₉H₂₂N₄O₄

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(CC2)C)ccc1

InChI:

InChI=1/C19H22N4O4/c1-21-8-10-22(11-9-21)18-7-6-15(23(25)26)13-17(18)19(24)20-14-4-3-5-16(12-14)27-2/h3-7,12-13H,8-11H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.868 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -4.16962	SlogP: 2.6075	Reactive groups: 0

Topological Properties
Globularity: 0.0793479	Sterimol/B1: 1.969	Sterimol/B2: 3.44009	Sterimol/B3: 3.83231
Sterimol/B4: 12.2166	Sterimol/L: 13.8077

Surface and Volume Properties
Accessible surface: 630.185	Positive charged surface: 431.929	Negative charged surface: 198.256	Volume: 344.375
Hydrophobic surface: 502.305	Hydrophilic surface: 127.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00817045
CHEMBRIDGE-ZINC04978280