MMsINC Database Search


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MMsINC code: MMs01086528

Type: Neutral
Formula: C₁₉H₂₀N₄O₅

SMILES:

O=C(Nc1ccc(cc1)C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCCCC
1

InChI:

InChI=1/C19H20N4O5/c1-13-5-7-14(8-6-13)20-19(24)16-11-15(22(25)26)12-17(23(27)28)18(16)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.259 kcal/mol

Physical Properties
Molecular Weight: 384.392 g/mol	logS: -6.09081	SlogP: 4.05402	Reactive groups: 0

Topological Properties
Globularity: 0.100086	Sterimol/B1: 3.35747	Sterimol/B2: 4.19252	Sterimol/B3: 6.38332
Sterimol/B4: 6.57409	Sterimol/L: 16.228

Surface and Volume Properties
Accessible surface: 602.13	Positive charged surface: 326.988	Negative charged surface: 275.143	Volume: 339.25
Hydrophobic surface: 432.505	Hydrophilic surface: 169.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.