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MMsINC code: MMs03041507

Type: Ionized
Formula: C₂₂H₃₀N₃+

SMILES:

[NH3+]CCCCc1c2c([nH]c1-c1cc(N(C)C)ccc1)c(ccc2C)C

InChI:

InChI=1/C22H29N3/c1-15-11-12-16(2)21-20(15)19(10-5-6-13-23)22(24-21)17-8-7-9-18(14-17)25(3)4/h7-9,11-12,14,24H,5-6,10,13,23H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5676 kcal/mol

Physical Properties
Molecular Weight: 336.503 g/mol	logS: -4.7373	SlogP: 4.08231	Reactive groups: 0

Topological Properties
Globularity: 0.164499	Sterimol/B1: 4.4924	Sterimol/B2: 4.94691	Sterimol/B3: 5.66885
Sterimol/B4: 7.77971	Sterimol/L: 15.0906

Surface and Volume Properties
Accessible surface: 660.22	Positive charged surface: 508.378	Negative charged surface: 147.096	Volume: 372.375
Hydrophobic surface: 566.556	Hydrophilic surface: 93.664

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03041506
PUBCHEM-ZINC03686153