MMsINC Database Search


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

MMsINC code: MMs00547296

Type: Ionized
Formula: C₂₂H₂₅N₄O+

SMILES:

O=C(Nc1ccc(cc1)C[NH+]1CCN(CC1)c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C22H24N4O/c1-17(27)23-20-9-6-18(7-10-20)16-25-12-14-26(15-13-25)22-11-8-19-4-2-3-5-21(19)24-22/h2-11H,12-16H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5961 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -4.21178	SlogP: 2.3647	Reactive groups: 0

Topological Properties
Globularity: 0.0383101	Sterimol/B1: 3.45687	Sterimol/B2: 3.61396	Sterimol/B3: 4.38505
Sterimol/B4: 5.28763	Sterimol/L: 22.0769

Surface and Volume Properties
Accessible surface: 664.184	Positive charged surface: 447.28	Negative charged surface: 211.779	Volume: 370.875
Hydrophobic surface: 560.22	Hydrophilic surface: 103.964

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:

MMs00547295
CHEMBLOCK-ZINC04320819