MMsINC Database Search


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MMsINC code: MMs00764400

Type: Tautomer
Formula: C₁₈H₂₉FN₂+2

SMILES:

Fc1ccccc1C[NH+]1CC[NH+](CC1)C1CC(CCC1)C

InChI:

InChI=1/C18H27FN2/c1-15-5-4-7-17(13-15)21-11-9-20(10-12-21)14-16-6-2-3-8-18(16)19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/p+2/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2323 kcal/mol

Physical Properties
Molecular Weight: 292.442 g/mol	logS: -3.53562	SlogP: 0.9542	Reactive groups: 0

Topological Properties
Globularity: 0.10117	Sterimol/B1: 3.0814	Sterimol/B2: 3.72454	Sterimol/B3: 4.56988
Sterimol/B4: 4.78814	Sterimol/L: 16.6079

Surface and Volume Properties
Accessible surface: 555.991	Positive charged surface: 422.85	Negative charged surface: 133.142	Volume: 317.625
Hydrophobic surface: 500.572	Hydrophilic surface: 55.419

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

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:

MMs00764399
CHEMBRIDGE-ZINC04170464