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MMsINC code: MMs01190713

Type: Ionized
Formula: C₂₁H₂₂FN₄O+

SMILES:

Fc1ccc(cc1)C1[NH+](CCn2c1ccc2)CC(=O)NCc1ccncc1

InChI:

InChI=1/C21H21FN4O/c22-18-5-3-17(4-6-18)21-19-2-1-11-25(19)12-13-26(21)15-20(27)24-14-16-7-9-23-10-8-16/h1-11,21H,12-15H2,(H,24,27)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5064 kcal/mol

Physical Properties
Molecular Weight: 365.432 g/mol	logS: -2.61614	SlogP: 1.9548	Reactive groups: 0

Topological Properties
Globularity: 0.0702737	Sterimol/B1: 3.57467	Sterimol/B2: 3.98357	Sterimol/B3: 4.22351
Sterimol/B4: 8.17547	Sterimol/L: 17.7148

Surface and Volume Properties
Accessible surface: 641.181	Positive charged surface: 428.885	Negative charged surface: 212.296	Volume: 357.5
Hydrophobic surface: 548.172	Hydrophilic surface: 93.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01190712
COMGENEX-ZINC06709888