MMsINC Database Search


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MMsINC code: MMs00893773

Type: Tautomer
Formula: C₁₄H₂₅FN₂+2

SMILES:

Fc1ccccc1C[NH2+]CCC[NH+](CC)CC

InChI:

InChI=1/C14H23FN2/c1-3-17(4-2)11-7-10-16-12-13-8-5-6-9-14(13)15/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6878 kcal/mol

Physical Properties
Molecular Weight: 240.366 g/mol	logS: -2.12566	SlogP: 0.4703	Reactive groups: 0

Topological Properties
Globularity: 0.0822721	Sterimol/B1: 2.44474	Sterimol/B2: 3.81767	Sterimol/B3: 4.05634
Sterimol/B4: 6.28512	Sterimol/L: 15.8265

Surface and Volume Properties
Accessible surface: 536.301	Positive charged surface: 390.112	Negative charged surface: 146.189	Volume: 267.375
Hydrophobic surface: 451.248	Hydrophilic surface: 85.053

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:

MMs00893772
CHEMDIV-ZINC02933159