MMsINC Database Search


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MMsINC code: MMs02231527

Type: Neutral
Formula: C₂₂H₃₈N₂+2

SMILES:

[N+](Cc1ccc(cc1)C[N+](CC=C)(CC)CC)(CC=C)(CC)CC

InChI:

InChI=1/C22H38N2/c1-7-17-23(9-3,10-4)19-21-13-15-22(16-14-21)20-24(11-5,12-6)18-8-2/h7-8,13-16H,1-2,9-12,17-20H2,3-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.245 kcal/mol

Physical Properties
Molecular Weight: 330.56 g/mol	logS: -3.16832	SlogP: 5.3046	Reactive groups: 0

Topological Properties
Globularity: 0.0513592	Sterimol/B1: 2.3748	Sterimol/B2: 3.13309	Sterimol/B3: 3.43635
Sterimol/B4: 7.27284	Sterimol/L: 18.3669

Surface and Volume Properties
Accessible surface: 592.812	Positive charged surface: 413.167	Negative charged surface: 179.645	Volume: 380.25
Hydrophobic surface: 402.042	Hydrophilic surface: 190.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.