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MMsINC code: MMs01811424

Type: Ionized
Formula: C₂₁H₂₃FN₃O+

SMILES:

Fc1cc2c([nH]cc2C(=O)CN2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C21H22FN3O/c22-17-6-7-20-18(12-17)19(13-23-20)21(26)15-25-10-8-24(9-11-25)14-16-4-2-1-3-5-16/h1-7,12-13,23H,8-11,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.135 kcal/mol

Physical Properties
Molecular Weight: 352.433 g/mol	logS: -3.9628	SlogP: 2.1568	Reactive groups: 0

Topological Properties
Globularity: 0.0643197	Sterimol/B1: 2.8767	Sterimol/B2: 2.91442	Sterimol/B3: 5.03414
Sterimol/B4: 6.92215	Sterimol/L: 18.1638

Surface and Volume Properties
Accessible surface: 626.102	Positive charged surface: 398.733	Negative charged surface: 223.043	Volume: 350
Hydrophobic surface: 534.73	Hydrophilic surface: 91.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01811423
IBS-ZINC02234996