MMsINC Database Search


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MMsINC code: MMs01696643

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O(C(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])c(N3CCCC3)cc2)ccc1)C

InChI:

InChI=1/C19H19N3O5/c1-27-19(24)14-5-4-6-15(11-14)20-18(23)13-7-8-16(17(12-13)22(25)26)21-9-2-3-10-21/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.947 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -5.00662	SlogP: 3.2339	Reactive groups: 0

Topological Properties
Globularity: 0.0331223	Sterimol/B1: 2.97528	Sterimol/B2: 3.67357	Sterimol/B3: 4.07088
Sterimol/B4: 6.96955	Sterimol/L: 19.3756

Surface and Volume Properties
Accessible surface: 622.089	Positive charged surface: 389.83	Negative charged surface: 232.259	Volume: 336.75
Hydrophobic surface: 459.62	Hydrophilic surface: 162.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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.