MMsINC Database Search


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MMsINC code: MMs01224664

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)Cc1c2c(ccc1O)cccc2

InChI:

InChI=1/C22H24N2O2/c1-26-22-9-5-4-8-20(22)24-14-12-23(13-15-24)16-19-18-7-3-2-6-17(18)10-11-21(19)25/h2-11,25H,12-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.665 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -4.66884	SlogP: 2.7255	Reactive groups: 0

Topological Properties
Globularity: 0.0786264	Sterimol/B1: 2.03826	Sterimol/B2: 2.62426	Sterimol/B3: 4.80851
Sterimol/B4: 7.77321	Sterimol/L: 17.7518

Surface and Volume Properties
Accessible surface: 617.337	Positive charged surface: 436.065	Negative charged surface: 170.955	Volume: 360.125
Hydrophobic surface: 565.44	Hydrophilic surface: 51.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01224663
ENAMINE-ZINC00125840