MMsINC Database Search


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MMsINC code: MMs00400602

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O=C1N(CCC[NH+](C)C)C(=O)C2C1CCc1[nH]c3c(c12)cccc3

InChI:

InChI=1/C19H23N3O2/c1-21(2)10-5-11-22-18(23)13-8-9-15-16(17(13)19(22)24)12-6-3-4-7-14(12)20-15/h3-4,6-7,13,17,20H,5,8-11H2,1-2H3/p+1/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5002 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -2.55741	SlogP: 0.71727	Reactive groups: 0

Topological Properties
Globularity: 0.0406917	Sterimol/B1: 3.4284	Sterimol/B2: 3.55068	Sterimol/B3: 4.36526
Sterimol/B4: 6.88885	Sterimol/L: 17.2199

Surface and Volume Properties
Accessible surface: 592.847	Positive charged surface: 441.534	Negative charged surface: 145.737	Volume: 327.75
Hydrophobic surface: 448.424	Hydrophilic surface: 144.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00400601
ASINEX-ZINC04904759