MMsINC Database Search


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

MMsINC code: MMs03353863

Type: Neutral
Formula: C₂₀H₂₄N₃O₃+

SMILES:

O(CC(O)Cn1c2c([n+](CC=C)c1N)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C20H23N3O3/c1-3-12-22-18-6-4-5-7-19(18)23(20(22)21)13-15(24)14-26-17-10-8-16(25-2)9-11-17/h3-11,15,21,24H,1,12-14H2,2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4933 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -4.07962	SlogP: 2.6783	Reactive groups: 0

Topological Properties
Globularity: 0.0486408	Sterimol/B1: 2.13862	Sterimol/B2: 4.62859	Sterimol/B3: 5.54506
Sterimol/B4: 6.47706	Sterimol/L: 19.4865

Surface and Volume Properties
Accessible surface: 651.962	Positive charged surface: 438.073	Negative charged surface: 213.889	Volume: 352.875
Hydrophobic surface: 493.823	Hydrophilic surface: 158.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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:

Ions/Tautomers related molecules: no related molecules available.