MMsINC Database Search


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MMsINC code: MMs00353706

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCC

InChI:

InChI=1/C18H19N3O5/c1-2-3-11-19-18(23)15(12-14-9-10-16(26-14)21(24)25)20-17(22)13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3,(H,19,23)(H,20,22)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8225 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -5.94011	SlogP: 2.875	Reactive groups: 0

Topological Properties
Globularity: 0.0519805	Sterimol/B1: 2.1658	Sterimol/B2: 2.19844	Sterimol/B3: 4.66838
Sterimol/B4: 10.5704	Sterimol/L: 16.5306

Surface and Volume Properties
Accessible surface: 625.397	Positive charged surface: 345.238	Negative charged surface: 280.16	Volume: 328.625
Hydrophobic surface: 453.205	Hydrophilic surface: 172.192

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.