MMsINC Database Search


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MMsINC code: MMs02889702

Type: Ionized
Formula: C₂₀H₂₇FN₂+2

SMILES:

Fc1ccccc1C[NH2+]C1CC[NH+](CC1)CCc1ccccc1

InChI:

InChI=1/C20H25FN2/c21-20-9-5-4-8-18(20)16-22-19-11-14-23(15-12-19)13-10-17-6-2-1-3-7-17/h1-9,19,22H,10-16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0393 kcal/mol

Physical Properties
Molecular Weight: 314.448 g/mol	logS: -3.65122	SlogP: 1.44547	Reactive groups: 0

Topological Properties
Globularity: 0.0428723	Sterimol/B1: 3.03832	Sterimol/B2: 3.60198	Sterimol/B3: 3.79405
Sterimol/B4: 4.08264	Sterimol/L: 20.7713

Surface and Volume Properties
Accessible surface: 614.945	Positive charged surface: 419.655	Negative charged surface: 195.29	Volume: 336
Hydrophobic surface: 573.134	Hydrophilic surface: 41.811

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:

MMs02889701
PUBCHEM-ZINC02497424