MMsINC Database Search


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MMsINC code: MMs02290986

Type: Ionized
Formula: C₂₃H₂₆N₃O+

SMILES:

O1CCc2c(-c3c1cccc3)c1c(nc2N2CC[NH+](CC2)CC)cccc1

InChI:

InChI=1/C23H25N3O/c1-2-25-12-14-26(15-13-25)23-19-11-16-27-21-10-6-4-8-18(21)22(19)17-7-3-5-9-20(17)24-23/h3-10H,2,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.808 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -5.22227	SlogP: 2.56147	Reactive groups: 0

Topological Properties
Globularity: 0.0727016	Sterimol/B1: 2.96079	Sterimol/B2: 3.97523	Sterimol/B3: 4.91255
Sterimol/B4: 7.39952	Sterimol/L: 16.234

Surface and Volume Properties
Accessible surface: 617.709	Positive charged surface: 442.1	Negative charged surface: 169.54	Volume: 371.5
Hydrophobic surface: 537.534	Hydrophilic surface: 80.175

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:

MMs02290985
NCID-ZINC01651657