MMsINC Database Search


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MMsINC code: MMs01741335

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(C)c1cc2c(n(C)c(C)c2C(=O)C[NH+]2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C22H24N2O2/c1-15-22(19-12-18(26-3)8-9-20(19)23(15)2)21(25)14-24-11-10-16-6-4-5-7-17(16)13-24/h4-9,12H,10-11,13-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4468 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -4.06274	SlogP: 2.94479	Reactive groups: 0

Topological Properties
Globularity: 0.0343058	Sterimol/B1: 2.18533	Sterimol/B2: 2.53607	Sterimol/B3: 3.86338
Sterimol/B4: 10.5925	Sterimol/L: 17.222

Surface and Volume Properties
Accessible surface: 630.801	Positive charged surface: 444.693	Negative charged surface: 181.427	Volume: 360.875
Hydrophobic surface: 579.985	Hydrophilic surface: 50.816

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:

MMs01741334
IBS-ZINC00501220