MMsINC Database Search


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MMsINC code: MMs03041525

Type: Ionized
Formula: C₂₂H₂₉N₂+

SMILES:

[NH3+]CCCCc1c2c([nH]c1-c1ccc(cc1)CC)c(ccc2C)C

InChI:

InChI=1/C22H28N2/c1-4-17-10-12-18(13-11-17)22-19(7-5-6-14-23)20-15(2)8-9-16(3)21(20)24-22/h8-13,24H,4-7,14,23H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9148 kcal/mol

Physical Properties
Molecular Weight: 321.488 g/mol	logS: -5.79903	SlogP: 4.57868	Reactive groups: 0

Topological Properties
Globularity: 0.0924798	Sterimol/B1: 3.55545	Sterimol/B2: 3.74198	Sterimol/B3: 5.19263
Sterimol/B4: 9.52944	Sterimol/L: 16.1794

Surface and Volume Properties
Accessible surface: 645.444	Positive charged surface: 465.535	Negative charged surface: 175.581	Volume: 359.375
Hydrophobic surface: 527.106	Hydrophilic surface: 118.338

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:

MMs03041524
PUBCHEM-ZINC03686178