MMsINC Database Search


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

MMsINC code: MMs01700468

Type: Ionized
Formula: C₂₁H₂₃N₄O+

SMILES:

O=C(Nc1ccccc1N1CC[NH+](CC1)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H22N4O/c1-24-12-14-25(15-13-24)20-9-5-4-8-18(20)23-21(26)19-11-10-16-6-2-3-7-17(16)22-19/h2-11H,12-15H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.79 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -4.04608	SlogP: 1.8218	Reactive groups: 0

Topological Properties
Globularity: 0.06825	Sterimol/B1: 2.30871	Sterimol/B2: 3.43949	Sterimol/B3: 3.7634
Sterimol/B4: 9.94461	Sterimol/L: 15.765

Surface and Volume Properties
Accessible surface: 577.781	Positive charged surface: 387.538	Negative charged surface: 185.023	Volume: 351.5
Hydrophobic surface: 475.464	Hydrophilic surface: 102.317

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:

MMs01700467
ENAMINE-ZINC06822583