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MMsINC code: MMs00762464

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C18H19N3O5/c1-25-15-5-3-14(4-6-15)19-18(22)13-2-7-16(17(12-13)21(23)24)20-8-10-26-11-9-20/h2-7,12H,8-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.121 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -4.41437	SlogP: 2.6923	Reactive groups: 0

Topological Properties
Globularity: 0.0344838	Sterimol/B1: 3.52981	Sterimol/B2: 3.8308	Sterimol/B3: 4.73217
Sterimol/B4: 4.90885	Sterimol/L: 19.2956

Surface and Volume Properties
Accessible surface: 591.941	Positive charged surface: 389.899	Negative charged surface: 202.042	Volume: 322.5
Hydrophobic surface: 456.326	Hydrophilic surface: 135.615

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.