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MMsINC code: MMs01198606

Type: Ionized
Formula: C₂₃H₂₅FN₃O₂+

SMILES:

Fc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C23H24FN3O2/c1-16-2-7-21-19(14-16)20(15-22(26-21)17-3-5-18(24)6-4-17)23(28)25-8-9-27-10-12-29-13-11-27/h2-7,14-15H,8-13H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.82 kcal/mol

Physical Properties
Molecular Weight: 394.47 g/mol	logS: -5.44861	SlogP: 1.99422	Reactive groups: 0

Topological Properties
Globularity: 0.0266132	Sterimol/B1: 2.29415	Sterimol/B2: 3.10639	Sterimol/B3: 3.37474
Sterimol/B4: 12.0224	Sterimol/L: 18.114

Surface and Volume Properties
Accessible surface: 691.201	Positive charged surface: 459.224	Negative charged surface: 223.163	Volume: 385.75
Hydrophobic surface: 593.782	Hydrophilic surface: 97.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01198605
COMGENEX-ZINC06739732