MMsINC Database Search


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

MMsINC code: MMs00417440

Type: Ionized
Formula: C₂₂H₂₄N₃O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1nccc2c1cccc2

InChI:

InChI=1/C22H23N3O/c26-22(21-20-9-5-4-8-18(20)10-13-23-21)24-19-11-14-25(15-12-19)16-17-6-2-1-3-7-17/h1-10,13,19H,11-12,14-16H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4567 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -4.49745	SlogP: 2.4785	Reactive groups: 0

Topological Properties
Globularity: 0.0729324	Sterimol/B1: 2.31823	Sterimol/B2: 3.80298	Sterimol/B3: 5.59684
Sterimol/B4: 6.32412	Sterimol/L: 18.8815

Surface and Volume Properties
Accessible surface: 634.199	Positive charged surface: 427.12	Negative charged surface: 196.682	Volume: 354.25
Hydrophobic surface: 567.308	Hydrophilic surface: 66.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00417439
ASINEX-ZINC04968472