MMsINC Database Search


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MMsINC code: MMs02821752

Type: Ionized
Formula: C₂₀H₂₇N₂+

SMILES:

[NH+](CCN1c2c(CCc3c1cccc3)cccc2)(CC)CC

InChI:

InChI=1/C20H26N2/c1-3-21(4-2)15-16-22-19-11-7-5-9-17(19)13-14-18-10-6-8-12-20(18)22/h5-12H,3-4,13-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4309 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -3.88297	SlogP: 2.84794	Reactive groups: 0

Topological Properties
Globularity: 0.122202	Sterimol/B1: 3.56278	Sterimol/B2: 3.63733	Sterimol/B3: 4.00478
Sterimol/B4: 8.48059	Sterimol/L: 12.7103

Surface and Volume Properties
Accessible surface: 570.867	Positive charged surface: 388.221	Negative charged surface: 182.646	Volume: 331.375
Hydrophobic surface: 513.377	Hydrophilic surface: 57.49

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

MMs02821751
PUBCHEM-ZINC01841428