MMsINC Database Search


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MMsINC code: MMs01449548

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O(C)c1ccc(NC(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.017 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -4.58927	SlogP: 2.7042	Reactive groups: 0

Topological Properties
Globularity: 0.0745753	Sterimol/B1: 2.54412	Sterimol/B2: 3.08317	Sterimol/B3: 4.0074
Sterimol/B4: 11.1235	Sterimol/L: 16.0505

Surface and Volume Properties
Accessible surface: 599.92	Positive charged surface: 345.181	Negative charged surface: 254.739	Volume: 329.875
Hydrophobic surface: 422.324	Hydrophilic surface: 177.596

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: no related molecules available.