MMsINC Database Search


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MMsINC code: MMs00400162

Type: Ionized
Formula: C₁₉H₂₆N₃O₄+

SMILES:

O(C)c1ccccc1C1N(CCN2CC[NH2+]CC2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C19H25N3O4/c1-13(23)16-17(14-5-3-4-6-15(14)26-2)22(19(25)18(16)24)12-11-21-9-7-20-8-10-21/h3-6,16-17,20H,7-12H2,1-2H3/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5036 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -1.84006	SlogP: -0.6727	Reactive groups: 0

Topological Properties
Globularity: 0.181571	Sterimol/B1: 2.38385	Sterimol/B2: 4.88242	Sterimol/B3: 5.15356
Sterimol/B4: 9.21858	Sterimol/L: 14.9339

Surface and Volume Properties
Accessible surface: 618.268	Positive charged surface: 448.064	Negative charged surface: 170.204	Volume: 353.875
Hydrophobic surface: 458.431	Hydrophilic surface: 159.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00400156
ASINEX-ZINC04904026