MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00446254

Type: Ionized
Formula: C₁₉H₂₆N₃O₂+

SMILES:

O=C([O-])C1[NH2+]C2(CC[NH+](CC2)CCC)c2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C19H25N3O2/c1-2-9-22-10-7-19(8-11-22)17-14(12-16(21-19)18(23)24)13-5-3-4-6-15(13)20-17/h3-6,16,20-21H,2,7-12H2,1H3,(H,23,24)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6004 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -2.93883	SlogP: -0.99863	Reactive groups: 0

Topological Properties
Globularity: 0.0687229	Sterimol/B1: 2.88093	Sterimol/B2: 4.33025	Sterimol/B3: 4.37013
Sterimol/B4: 7.43308	Sterimol/L: 17.2369

Surface and Volume Properties
Accessible surface: 574.151	Positive charged surface: 389.545	Negative charged surface: 178.945	Volume: 331.875
Hydrophobic surface: 425.997	Hydrophilic surface: 148.154

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

search links for this molecule:

Parent related molecule:

MMs00446253
AURORAFEINCHEMIE-ZINC00210424