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MMsINC code: MMs01059863

Type: Ionized
Formula: C₂₁H₃₂N₃O+

SMILES:

O=C(NCCC[NH+]1CCCCC1C)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C21H31N3O/c1-15-8-5-6-12-24(15)13-7-11-22-21(25)18-9-10-20-19(14-18)16(2)17(3)23(20)4/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,22,25)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6599 kcal/mol

Physical Properties
Molecular Weight: 342.507 g/mol	logS: -3.34541	SlogP: 2.73154	Reactive groups: 0

Topological Properties
Globularity: 0.0573617	Sterimol/B1: 2.30872	Sterimol/B2: 2.78563	Sterimol/B3: 5.32121
Sterimol/B4: 6.59416	Sterimol/L: 19.831

Surface and Volume Properties
Accessible surface: 668.928	Positive charged surface: 500.468	Negative charged surface: 163.186	Volume: 371.875
Hydrophobic surface: 585.246	Hydrophilic surface: 83.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01059862
CHEMDIV-ZINC06911022