MMsINC Database Search


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

CHEMBRIDGE-ZINC04983287

MMsINC code: MMs00819169

Type: Ionized
Formula: C₂₈H₂₈N₃O+

SMILES:

O=C(Nc1ccc(N2CC[NH+](CC2)Cc2ccccc2)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C28H27N3O/c32-28(25-11-10-23-8-4-5-9-24(23)20-25)29-26-12-14-27(15-13-26)31-18-16-30(17-19-31)21-22-6-2-1-3-7-22/h1-15,20H,16-19,21H2,(H,29,32)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.057 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.552 g/mol	logS: -6.9504	SlogP: 4.2636	Reactive groups: 0

Topological Properties
Globularity: 0.0242064	Sterimol/B1: 2.15803	Sterimol/B2: 3.4836	Sterimol/B3: 5.10352
Sterimol/B4: 5.32301	Sterimol/L: 24.858

Surface and Volume Properties
Accessible surface: 751.118	Positive charged surface: 468.424	Negative charged surface: 272.455	Volume: 438.625
Hydrophobic surface: 681.62	Hydrophilic surface: 69.498

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

MMs00819168
CHEMBRIDGE-ZINC04983287