MMsINC Database Search


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MMsINC code: MMs01243140

Type: Neutral
Formula: C₂₀H₂₆N₂+2

SMILES:

[N+]12(CC[N+](CC1)(CC2)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H26N2/c1-3-7-19(8-4-1)17-21-11-14-22(15-12-21,16-13-21)18-20-9-5-2-6-10-20/h1-10H,11-18H2/q+2/t21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.855 kcal/mol

Physical Properties
Molecular Weight: 294.442 g/mol	logS: -2.95904	SlogP: 3.5804	Reactive groups: 0

Topological Properties
Globularity: 0.213118	Sterimol/B1: 2.50478	Sterimol/B2: 3.6175	Sterimol/B3: 3.61878
Sterimol/B4: 7.41072	Sterimol/L: 12.4923

Surface and Volume Properties
Accessible surface: 526.508	Positive charged surface: 373.937	Negative charged surface: 152.57	Volume: 314
Hydrophobic surface: 489.282	Hydrophilic surface: 37.226

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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Ions/Tautomers related molecules: no related molecules available.