MMsINC Database Search


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

MMsINC code: MMs01934113

Type: Ionized
Formula: C₂₅H₂₈N₅O+

SMILES:

OCC[NH+]1CCN(CC1)C=1n2nc(C)c(c2N=C(C=1)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H27N5O/c1-19-24(21-10-6-3-7-11-21)25-26-22(20-8-4-2-5-9-20)18-23(30(25)27-19)29-14-12-28(13-15-29)16-17-31/h2-11,18,31H,12-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.823 kcal/mol

Physical Properties
Molecular Weight: 414.533 g/mol	logS: -5.48336	SlogP: 1.98412	Reactive groups: 0

Topological Properties
Globularity: 0.0566597	Sterimol/B1: 2.04153	Sterimol/B2: 3.20324	Sterimol/B3: 3.76978
Sterimol/B4: 12.5262	Sterimol/L: 18.9519

Surface and Volume Properties
Accessible surface: 719.199	Positive charged surface: 499.341	Negative charged surface: 219.858	Volume: 422.625
Hydrophobic surface: 632.45	Hydrophilic surface: 86.749

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

MMs01934112
IBS-ZINC05246389