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MMsINC code: MMs01120798

Type: Ionized
Formula: C₂₀H₂₃FN₃O+

SMILES:

Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C([NH2+]CC(C)C)C)cc1

InChI:

InChI=1/C20H22FN3O/c1-13(2)12-22-14(3)19-23-18-7-5-4-6-17(18)20(25)24(19)16-10-8-15(21)9-11-16/h4-11,13-14,22H,12H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1829 kcal/mol

Physical Properties
Molecular Weight: 340.422 g/mol	logS: -5.00481	SlogP: 3.124	Reactive groups: 0

Topological Properties
Globularity: 0.157838	Sterimol/B1: 3.76646	Sterimol/B2: 4.47789	Sterimol/B3: 5.35941
Sterimol/B4: 7.59984	Sterimol/L: 14.2407

Surface and Volume Properties
Accessible surface: 588.477	Positive charged surface: 361.807	Negative charged surface: 226.671	Volume: 341.25
Hydrophobic surface: 492.212	Hydrophilic surface: 96.265

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

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:

MMs01120797
COMGENEX-ZINC00250683