MMsINC Database Search


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

MMsINC code: MMs00063866

Type: Ionized
Formula: C₂₂H₂₆N₂O+2

SMILES:

Oc1ccc2c(cccc2)c1C[NH+]1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H24N2O/c25-22-11-10-19-8-4-5-9-20(19)21(22)17-24-14-12-23(13-15-24)16-18-6-2-1-3-7-18/h1-11,25H,12-17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.596 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.53811	SlogP: 1.5618	Reactive groups: 0

Topological Properties
Globularity: 0.131891	Sterimol/B1: 2.34972	Sterimol/B2: 3.66983	Sterimol/B3: 4.9062
Sterimol/B4: 6.48647	Sterimol/L: 17.0513

Surface and Volume Properties
Accessible surface: 612.717	Positive charged surface: 417.278	Negative charged surface: 185.305	Volume: 356
Hydrophobic surface: 549.528	Hydrophilic surface: 63.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00063865
ASINEX-ZINC00045165