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MMsINC code: MMs01265445

Type: Ionized
Formula: C₂₀H₂₅FN₃O₂+

SMILES:

Fc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C20H24FN3O2/c1-3-24(4-2)14-13-22-19(25)15-7-11-18(12-8-15)23-20(26)16-5-9-17(21)10-6-16/h5-12H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.279 kcal/mol

Physical Properties
Molecular Weight: 358.437 g/mol	logS: -4.3239	SlogP: 1.7325	Reactive groups: 0

Topological Properties
Globularity: 0.0320568	Sterimol/B1: 2.06507	Sterimol/B2: 2.6187	Sterimol/B3: 4.44875
Sterimol/B4: 5.73757	Sterimol/L: 21.9759

Surface and Volume Properties
Accessible surface: 669.478	Positive charged surface: 424.425	Negative charged surface: 245.053	Volume: 362.5
Hydrophobic surface: 532.441	Hydrophilic surface: 137.037

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01265444
ENAMINE-ZINC02635737