MMsINC Database Search


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

MMsINC code: MMs02909090

Type: Ionized
Formula: C₂₂H₂₆N₃O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H25N3O2/c26-20(17-27-21-9-8-18-5-1-2-6-19(18)15-21)16-24-11-13-25(14-12-24)22-7-3-4-10-23-22/h1-10,15,20,26H,11-14,16-17H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.922 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -3.90781	SlogP: 1.3796	Reactive groups: 0

Topological Properties
Globularity: 0.0247401	Sterimol/B1: 3.42155	Sterimol/B2: 3.75116	Sterimol/B3: 3.9377
Sterimol/B4: 4.2389	Sterimol/L: 22.8911

Surface and Volume Properties
Accessible surface: 668.436	Positive charged surface: 472.214	Negative charged surface: 186.987	Volume: 371.5
Hydrophobic surface: 595.191	Hydrophilic surface: 73.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02909089
PUBCHEM-ZINC02674802