MMsINC Database Search


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MMsINC code: MMs02651133

Type: Ionized
Formula: C₂₃H₂₇N₂O+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C23H26N2O/c1-2-26-23-13-6-5-12-22(23)25-16-14-24(15-17-25)18-20-10-7-9-19-8-3-4-11-21(19)20/h3-13H,2,14-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.113 kcal/mol

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -5.358	SlogP: 3.41	Reactive groups: 0

Topological Properties
Globularity: 0.0721943	Sterimol/B1: 2.47819	Sterimol/B2: 3.35094	Sterimol/B3: 3.74637
Sterimol/B4: 8.35396	Sterimol/L: 16.8309

Surface and Volume Properties
Accessible surface: 626.324	Positive charged surface: 422.383	Negative charged surface: 194.578	Volume: 371.375
Hydrophobic surface: 581.092	Hydrophilic surface: 45.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02651132
PUBCHEM-ZINC00293625