MMsINC Database Search


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MMsINC code: MMs00096783

Type: Tautomer
Formula: C₁₆H₂₇FN₂+2

SMILES:

Fc1ccc(cc1)C[NH+]1CC[NH+](CC1)C(CC)CC

InChI:

InChI=1/C16H25FN2/c1-3-16(4-2)19-11-9-18(10-12-19)13-14-5-7-15(17)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5013 kcal/mol

Physical Properties
Molecular Weight: 266.404 g/mol	logS: -2.60722	SlogP: 0.5641	Reactive groups: 0

Topological Properties
Globularity: 0.13692	Sterimol/B1: 2.38599	Sterimol/B2: 3.27433	Sterimol/B3: 4.53548
Sterimol/B4: 7.14657	Sterimol/L: 14.6515

Surface and Volume Properties
Accessible surface: 530.472	Positive charged surface: 385.094	Negative charged surface: 145.378	Volume: 292.25
Hydrophobic surface: 462.043	Hydrophilic surface: 68.429

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:

MMs00096782
ASINEX-ZINC00239382