MMsINC Database Search


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MMsINC code: MMs03160944

Type: Ionized
Formula: C₂₂H₃₂N₂+2

SMILES:

[NH+](Cc1ccccc1)(C)C1CC[NH+](CC1)CCCc1ccccc1

InChI:

InChI=1/C22H30N2/c1-23(19-21-11-6-3-7-12-21)22-14-17-24(18-15-22)16-8-13-20-9-4-2-5-10-20/h2-7,9-12,22H,8,13-19H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.832 kcal/mol

Physical Properties
Molecular Weight: 324.512 g/mol	logS: -3.68896	SlogP: 1.64777	Reactive groups: 0

Topological Properties
Globularity: 0.0436982	Sterimol/B1: 2.22971	Sterimol/B2: 3.50012	Sterimol/B3: 5.0593
Sterimol/B4: 5.07809	Sterimol/L: 21.0025

Surface and Volume Properties
Accessible surface: 651.956	Positive charged surface: 472.415	Negative charged surface: 179.542	Volume: 371.5
Hydrophobic surface: 606.254	Hydrophilic surface: 45.702

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03160943
PUBCHEM-ZINC04703469