MMsINC Database Search


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MMsINC code: MMs00754522

Type: Tautomer
Formula: C₂₀H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)CC)CC(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.963 kcal/mol

Physical Properties
Molecular Weight: 296.458 g/mol	logS: -3.28542	SlogP: 0.6218	Reactive groups: 0

Topological Properties
Globularity: 0.143277	Sterimol/B1: 2.8888	Sterimol/B2: 3.46559	Sterimol/B3: 4.94022
Sterimol/B4: 7.34835	Sterimol/L: 16.584

Surface and Volume Properties
Accessible surface: 590.418	Positive charged surface: 425.201	Negative charged surface: 165.217	Volume: 336.25
Hydrophobic surface: 530.55	Hydrophilic surface: 59.868

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

search links for this molecule:

Parent related molecule:

MMs00754521
CHEMBRIDGE-ZINC03684072