MMsINC Database Search


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MMsINC code: MMs02239251

Type: Tautomer
Formula: C₂₀H₂₈N₂+2

SMILES:

[NH+]1(Cc2ccccc2)C(C[NH+](CC1C)Cc1ccccc1)C

InChI:

InChI=1/C20H26N2/c1-17-13-21(15-19-9-5-3-6-10-19)14-18(2)22(17)16-20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3/p+2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.362 kcal/mol

Physical Properties
Molecular Weight: 296.458 g/mol	logS: -3.6766	SlogP: 1.48	Reactive groups: 0

Topological Properties
Globularity: 0.132279	Sterimol/B1: 2.05172	Sterimol/B2: 4.09327	Sterimol/B3: 5.71787
Sterimol/B4: 6.48221	Sterimol/L: 15.1906

Surface and Volume Properties
Accessible surface: 573.927	Positive charged surface: 386.504	Negative charged surface: 187.423	Volume: 336.125
Hydrophobic surface: 521.841	Hydrophilic surface: 52.086

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:

MMs02239250
NCID-ZINC01582102