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MMsINC code: MMs02323017

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)C(C(C)c1ccccc1)C#N

InChI:

InChI=1/C22H28N2O/c1-4-24(5-2)15-16-25-21-13-11-20(12-14-21)22(17-23)18(3)19-9-7-6-8-10-19/h6-14,18,22H,4-5,15-16H2,1-3H3/p+1/t18-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8337 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -4.59473	SlogP: 3.40098	Reactive groups: 0

Topological Properties
Globularity: 0.090249	Sterimol/B1: 2.87614	Sterimol/B2: 4.26446	Sterimol/B3: 4.76885
Sterimol/B4: 7.84254	Sterimol/L: 15.9521

Surface and Volume Properties
Accessible surface: 659.606	Positive charged surface: 447.392	Negative charged surface: 212.214	Volume: 376.625
Hydrophobic surface: 521.255	Hydrophilic surface: 138.351

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

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:

MMs02323016
NCID-ZINC01690804