MMsINC Database Search


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

MMsINC code: MMs02302550

Type: Ionized
Formula: C₂₂H₂₇N₂O+

SMILES:

OCCNCC[NH2+]C(Cc1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H26N2O/c25-16-15-23-13-14-24-22(17-18-7-2-1-3-8-18)21-12-6-10-19-9-4-5-11-20(19)21/h1-12,22-25H,13-17H2/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7708 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -4.37264	SlogP: 2.36437	Reactive groups: 0

Topological Properties
Globularity: 0.117397	Sterimol/B1: 2.50888	Sterimol/B2: 3.74857	Sterimol/B3: 5.08068
Sterimol/B4: 9.43647	Sterimol/L: 16.9664

Surface and Volume Properties
Accessible surface: 635.991	Positive charged surface: 429.843	Negative charged surface: 198.416	Volume: 362.875
Hydrophobic surface: 555.252	Hydrophilic surface: 80.739

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

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:

MMs02302549
NCID-ZINC01666342