MMsINC Database Search


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MMsINC code: MMs02175948

Type: Tautomer
Formula: C₁₇H₂₄N₂+2

SMILES:

[NH2+](Cc1ccccc1)CCC[NH2+]Cc1ccccc1

InChI:

InChI=1/C17H22N2/c1-3-8-16(9-4-1)14-18-12-7-13-19-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.311 kcal/mol

Physical Properties
Molecular Weight: 256.393 g/mol	logS: -2.81321	SlogP: 1.4365	Reactive groups: 0

Topological Properties
Globularity: 0.0604304	Sterimol/B1: 2.20339	Sterimol/B2: 3.64648	Sterimol/B3: 3.65859
Sterimol/B4: 5.09815	Sterimol/L: 18.6437

Surface and Volume Properties
Accessible surface: 577.43	Positive charged surface: 405.978	Negative charged surface: 171.453	Volume: 295.375
Hydrophobic surface: 513.19	Hydrophilic surface: 64.24

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:

MMs02175947
MDPI-ZINC01684571