MMsINC Database Search


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

MMsINC code: MMs01977736

Type: Ionized
Formula: C₁₉H₂₆N₃O₃+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1cc(OC)ccc1

InChI:

InChI=1/C19H25N3O3/c1-24-17-5-4-6-18(13-17)25-15-16(23)14-21-9-11-22(12-10-21)19-7-2-3-8-20-19/h2-8,13,16,23H,9-12,14-15H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.603 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -2.08031	SlogP: 0.235	Reactive groups: 0

Topological Properties
Globularity: 0.0314841	Sterimol/B1: 2.40279	Sterimol/B2: 3.03382	Sterimol/B3: 4.14939
Sterimol/B4: 5.50588	Sterimol/L: 21.7723

Surface and Volume Properties
Accessible surface: 648.807	Positive charged surface: 505.013	Negative charged surface: 143.794	Volume: 349.75
Hydrophobic surface: 562.71	Hydrophilic surface: 86.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs01977735
IFLAB-ZINC00240312