MMsINC Database Search


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MMsINC code: MMs00793571

Type: Neutral
Formula: C₂₁H₂₄N₄O₄

SMILES:

O=C(N)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N(C)C1CCCCC1

InChI:

InChI=1/C21H24N4O4/c1-24(16-5-3-2-4-6-16)19-12-9-15(13-18(19)20(22)26)23-21(27)14-7-10-17(11-8-14)25(28)29/h7-13,16H,2-6H2,1H3,(H2,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.035 kcal/mol

Physical Properties
Molecular Weight: 396.447 g/mol	logS: -5.79577	SlogP: 3.7149	Reactive groups: 0

Topological Properties
Globularity: 0.075944	Sterimol/B1: 2.09869	Sterimol/B2: 4.5286	Sterimol/B3: 5.3009
Sterimol/B4: 6.39654	Sterimol/L: 19.5947

Surface and Volume Properties
Accessible surface: 650.078	Positive charged surface: 396.1	Negative charged surface: 253.977	Volume: 369.125
Hydrophobic surface: 448.69	Hydrophilic surface: 201.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.