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PUBCHEM-ZINC05032646

MMsINC code: MMs03191119

Type: Ionized
Formula: C₂₂H₃₆N₂+2

SMILES:

[NH+]12C(CCC1)C([NH+](CC2)Cc1cc(ccc1C)C)C1CCCCC1

InChI:

InChI=1/C22H34N2/c1-17-10-11-18(2)20(15-17)16-24-14-13-23-12-6-9-21(23)22(24)19-7-4-3-5-8-19/h10-11,15,19,21-22H,3-9,12-14,16H2,1-2H3/p+2/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.74 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 328.544 g/mol	logS: -4.92887	SlogP: 1.96454	Reactive groups: 0

Topological Properties
Globularity: 0.212909	Sterimol/B1: 2.35839	Sterimol/B2: 4.41885	Sterimol/B3: 5.95049
Sterimol/B4: 7.20973	Sterimol/L: 13.878

Surface and Volume Properties
Accessible surface: 608.063	Positive charged surface: 474.198	Negative charged surface: 133.866	Volume: 373.875
Hydrophobic surface: 584.129	Hydrophilic surface: 23.934

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:

MMs03191118
PUBCHEM-ZINC05032646