MMsINC Database Search


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MMsINC code: MMs00711777

Type: Tautomer
Formula: C₂₀H₂₈N₂+2

SMILES:

[NH2+](CC(c1ccccc1)c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C20H26N2/c1-22-14-12-19(13-15-22)21-16-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-21H,12-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3534 kcal/mol

Physical Properties
Molecular Weight: 296.458 g/mol	logS: -3.2308	SlogP: 1.059	Reactive groups: 0

Topological Properties
Globularity: 0.0987542	Sterimol/B1: 3.84348	Sterimol/B2: 3.87773	Sterimol/B3: 4.65287
Sterimol/B4: 7.06526	Sterimol/L: 15.5727

Surface and Volume Properties
Accessible surface: 596.214	Positive charged surface: 438.149	Negative charged surface: 158.065	Volume: 334.875
Hydrophobic surface: 537.757	Hydrophilic surface: 58.457

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:

MMs00711776
CHEMBRIDGE-ZINC02498478