MMsINC Database Search


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MMsINC code: MMs01562949

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.044 kcal/mol

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

Topological Properties
Globularity: 0.0366736	Sterimol/B1: 3.39335	Sterimol/B2: 3.92517	Sterimol/B3: 3.95406
Sterimol/B4: 5.832	Sterimol/L: 18.1164

Surface and Volume Properties
Accessible surface: 593.112	Positive charged surface: 392.636	Negative charged surface: 200.477	Volume: 324
Hydrophobic surface: 458.009	Hydrophilic surface: 135.103

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.