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PUBCHEM-ZINC05648365

MMsINC code: MMs03334938

Type: Ionized
Formula: C₂₁H₃₄N₂+2

SMILES:

[NH+]12C(CCC1)C([NH+](CC2)Cc1ccccc1C)C1CCCCC1

InChI:

InChI=1/C21H32N2/c1-17-8-5-6-11-19(17)16-23-15-14-22-13-7-12-20(22)21(23)18-9-3-2-4-10-18/h5-6,8,11,18,20-21H,2-4,7,9-10,12-16H2,1H3/p+2/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.622 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 314.517 g/mol	logS: -4.45495	SlogP: 1.65612	Reactive groups: 0

Topological Properties
Globularity: 0.186684	Sterimol/B1: 2.07828	Sterimol/B2: 5.83759	Sterimol/B3: 6.15028
Sterimol/B4: 6.63974	Sterimol/L: 13.8145

Surface and Volume Properties
Accessible surface: 582.153	Positive charged surface: 454.992	Negative charged surface: 127.161	Volume: 358.125
Hydrophobic surface: 550.245	Hydrophilic surface: 31.908

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:

MMs03334937
PUBCHEM-ZINC05648365