MMsINC Database Search


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MMsINC code: MMs03028363

Type: Ionized
Formula: C₂₂H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C(Cc1ccccc1)C)C(Cc1ccccc1)C

InChI:

InChI=1/C22H30N2/c1-19(17-21-9-5-3-6-10-21)23-13-15-24(16-14-23)20(2)18-22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3/p+2/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.116 kcal/mol

Physical Properties
Molecular Weight: 324.512 g/mol	logS: -3.79954	SlogP: 1.03214	Reactive groups: 0

Topological Properties
Globularity: 0.10018	Sterimol/B1: 2.32259	Sterimol/B2: 4.23948	Sterimol/B3: 5.45467
Sterimol/B4: 6.78001	Sterimol/L: 16.4933

Surface and Volume Properties
Accessible surface: 626.898	Positive charged surface: 433.059	Negative charged surface: 193.839	Volume: 372.375
Hydrophobic surface: 571.455	Hydrophilic surface: 55.443

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

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

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Parent related molecule:

MMs03028362
PUBCHEM-ZINC03632880