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MMsINC code: MMs02735540

Type: Ionized
Formula: C₂₁H₂₇FN₃O+

SMILES:

Fc1ccc(cc1)CN(C(=O)Cc1ccccc1)CCN1CC[NH2+]CC1

InChI:

InChI=1/C21H26FN3O/c22-20-8-6-19(7-9-20)17-25(15-14-24-12-10-23-11-13-24)21(26)16-18-4-2-1-3-5-18/h1-9,23H,10-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2834 kcal/mol

Physical Properties
Molecular Weight: 356.465 g/mol	logS: -3.33865	SlogP: 1.54237	Reactive groups: 0

Topological Properties
Globularity: 0.0717443	Sterimol/B1: 2.92245	Sterimol/B2: 3.01003	Sterimol/B3: 4.00123
Sterimol/B4: 10.7507	Sterimol/L: 16.4605

Surface and Volume Properties
Accessible surface: 657.671	Positive charged surface: 456.864	Negative charged surface: 200.806	Volume: 365.875
Hydrophobic surface: 570.754	Hydrophilic surface: 86.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02735539
PUBCHEM-ZINC00741856