MMsINC Database Search


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MMsINC code: MMs01673748

Type: Tautomer
Formula: C₁₉H₃₀N₂+2

SMILES:

[NH2+](CC1CCC=CC1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H28N2/c1-3-7-17(8-4-1)15-20-19-11-13-21(14-12-19)16-18-9-5-2-6-10-18/h1-3,5-6,9-10,17,19-20H,4,7-8,11-16H2/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9747 kcal/mol

Physical Properties
Molecular Weight: 286.463 g/mol	logS: -2.53692	SlogP: 1.42	Reactive groups: 0

Topological Properties
Globularity: 0.0785055	Sterimol/B1: 2.373	Sterimol/B2: 3.77457	Sterimol/B3: 3.90187
Sterimol/B4: 6.62022	Sterimol/L: 17.7177

Surface and Volume Properties
Accessible surface: 587.662	Positive charged surface: 451.735	Negative charged surface: 135.927	Volume: 326
Hydrophobic surface: 518.5	Hydrophilic surface: 69.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs01673747
ENAMINE-ZINC06558919