MMsINC Database Search


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MMsINC code: MMs02649815

Type: Ionized
Formula: C₁₉H₂₅FN₂+2

SMILES:

Fc1ccc(cc1)C[NH2+]C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H23FN2/c20-18-8-6-16(7-9-18)14-21-19-10-12-22(13-11-19)15-17-4-2-1-3-5-17/h1-9,19,21H,10-15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3924 kcal/mol

Physical Properties
Molecular Weight: 300.421 g/mol	logS: -3.58975	SlogP: 1.6694	Reactive groups: 0

Topological Properties
Globularity: 0.0650468	Sterimol/B1: 2.42944	Sterimol/B2: 3.58996	Sterimol/B3: 3.67376
Sterimol/B4: 6.41228	Sterimol/L: 17.9292

Surface and Volume Properties
Accessible surface: 587.167	Positive charged surface: 393.833	Negative charged surface: 193.334	Volume: 319.625
Hydrophobic surface: 544.815	Hydrophilic surface: 42.352

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:

MMs02649814
PUBCHEM-ZINC00279832