MMsINC Database Search


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

MMsINC code: MMs00831786

Type: Ionized
Formula: C₁₉H₂₄N₃O₃+

SMILES:

O(CC(=O)N1CC[NH+](CC1)Cc1cccnc1)c1ccc(OC)cc1

InChI:

InChI=1/C19H23N3O3/c1-24-17-4-6-18(7-5-17)25-15-19(23)22-11-9-21(10-12-22)14-16-3-2-8-20-13-16/h2-8,13H,9-12,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6611 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -2.08432	SlogP: 0.6627	Reactive groups: 0

Topological Properties
Globularity: 0.0312325	Sterimol/B1: 3.00193	Sterimol/B2: 3.3007	Sterimol/B3: 3.49835
Sterimol/B4: 7.80372	Sterimol/L: 18.8664

Surface and Volume Properties
Accessible surface: 644.404	Positive charged surface: 487.431	Negative charged surface: 156.973	Volume: 343.75
Hydrophobic surface: 550.363	Hydrophilic surface: 94.041

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

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:

MMs00831785
CHEMDIV-ZINC00088180