MMsINC Database Search


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MMsINC code: MMs03156137

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O=C1N(C(=O)CC1C)c1cc([N+](=O)[O-])c(NC2CCCCCCC2)cc1

InChI:

InChI=1/C19H25N3O4/c1-13-11-18(23)21(19(13)24)15-9-10-16(17(12-15)22(25)26)20-14-7-5-3-2-4-6-8-14/h9-10,12-14,20H,2-8,11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.657 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -5.07101	SlogP: 4.019	Reactive groups: 0

Topological Properties
Globularity: 0.0740743	Sterimol/B1: 2.14524	Sterimol/B2: 3.87227	Sterimol/B3: 3.89658
Sterimol/B4: 8.55885	Sterimol/L: 15.8477

Surface and Volume Properties
Accessible surface: 602.449	Positive charged surface: 358.048	Negative charged surface: 244.401	Volume: 336.5
Hydrophobic surface: 429.683	Hydrophilic surface: 172.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.