MMsINC Database Search


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

MMsINC code: MMs00827956

Type: Ionized
Formula: C₂₈H₂₈N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C28H27N3O/c1-21-26(24-14-8-9-15-25(24)29-27(21)23-12-6-3-7-13-23)28(32)31-18-16-30(17-19-31)20-22-10-4-2-5-11-22/h2-15H,16-20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.955 kcal/mol

Physical Properties
Molecular Weight: 422.552 g/mol	logS: -6.35945	SlogP: 4.01752	Reactive groups: 0

Topological Properties
Globularity: 0.173864	Sterimol/B1: 2.91477	Sterimol/B2: 5.25603	Sterimol/B3: 7.18223
Sterimol/B4: 7.58892	Sterimol/L: 17.4294

Surface and Volume Properties
Accessible surface: 722.111	Positive charged surface: 445.503	Negative charged surface: 272.445	Volume: 436.75
Hydrophobic surface: 663.097	Hydrophilic surface: 59.014

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00827955
CHEMBRIDGE-ZINC05020913