MMsINC Database Search


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

MMsINC code: MMs01332802

Type: Ionized
Formula: C₂₀H₂₄N₃O₂+

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C20H23N3O2/c1-3-23(4-2)12-11-21-20(24)16-14-18(19-10-7-13-25-19)22-17-9-6-5-8-15(16)17/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0105 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -4.6101	SlogP: 2.1493	Reactive groups: 0

Topological Properties
Globularity: 0.0382938	Sterimol/B1: 2.30306	Sterimol/B2: 4.24782	Sterimol/B3: 4.77408
Sterimol/B4: 8.93969	Sterimol/L: 16.7941

Surface and Volume Properties
Accessible surface: 641.34	Positive charged surface: 407.76	Negative charged surface: 229.173	Volume: 347.375
Hydrophobic surface: 520.106	Hydrophilic surface: 121.234

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:

MMs01332801
ENAMINE-ZINC03254726