MMsINC Database Search


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

MMsINC code: MMs00882683

Type: Ionized
Formula: C₂₂H₂₅N₂O₃+

SMILES:

O1CC[NH+](CC1)Cc1cc(c2c(nccc2)c1O)COCc1ccccc1

InChI:

InChI=1/C22H24N2O3/c25-22-18(14-24-9-11-26-12-10-24)13-19(20-7-4-8-23-21(20)22)16-27-15-17-5-2-1-3-6-17/h1-8,13,25H,9-12,14-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4331 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -3.63411	SlogP: 2.8715	Reactive groups: 0

Topological Properties
Globularity: 0.0756843	Sterimol/B1: 2.42546	Sterimol/B2: 3.61694	Sterimol/B3: 4.20204
Sterimol/B4: 10.4927	Sterimol/L: 15.9001

Surface and Volume Properties
Accessible surface: 659.051	Positive charged surface: 483.42	Negative charged surface: 170.78	Volume: 364.75
Hydrophobic surface: 580.226	Hydrophilic surface: 78.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00882682
CHEMDIV-ZINC02502265