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MMsINC code: MMs01531568

Type: Ionized
Formula: C₂₂H₂₅N₂O+

SMILES:

Oc1c2ncccc2ccc1C([NH+]1CCC(CC1)C)c1ccccc1

InChI:

InChI=1/C22H24N2O/c1-16-11-14-24(15-12-16)21(18-6-3-2-4-7-18)19-10-9-17-8-5-13-23-20(17)22(19)25/h2-10,13,16,21,25H,11-12,14-15H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1779 kcal/mol

Physical Properties
Molecular Weight: 333.455 g/mol	logS: -4.4958	SlogP: 3.4401	Reactive groups: 0

Topological Properties
Globularity: 0.15733	Sterimol/B1: 2.54351	Sterimol/B2: 4.11581	Sterimol/B3: 4.17032
Sterimol/B4: 9.75062	Sterimol/L: 15.8245

Surface and Volume Properties
Accessible surface: 596.913	Positive charged surface: 414.978	Negative charged surface: 176.712	Volume: 350.5
Hydrophobic surface: 523.767	Hydrophilic surface: 73.146

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01531567
ENAMINE-ZINC04139962