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MMsINC code: MMs01891488

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O=C(N1CCCCC1)C1CCC[NH+](C1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H28N2O/c25-22(24-14-4-1-5-15-24)20-11-7-13-23(17-20)16-19-10-6-9-18-8-2-3-12-21(18)19/h2-3,6,8-10,12,20H,1,4-5,7,11,13-17H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4248 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -4.23941	SlogP: 2.9136	Reactive groups: 0

Topological Properties
Globularity: 0.0845193	Sterimol/B1: 2.46389	Sterimol/B2: 3.65154	Sterimol/B3: 4.21342
Sterimol/B4: 7.49008	Sterimol/L: 17.0695

Surface and Volume Properties
Accessible surface: 608.275	Positive charged surface: 438.875	Negative charged surface: 161.171	Volume: 361.75
Hydrophobic surface: 567.176	Hydrophilic surface: 41.099

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

MMs01891487
IBS-ZINC04746200