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MMsINC code: MMs01166661

Type: Ionized
Formula: C₂₁H₂₄FN₄O₂+

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCC[NH+](C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C21H23FN4O2/c1-25(2)13-12-23-21(27)20-14-19(15-4-6-16(22)7-5-15)24-26(20)17-8-10-18(28-3)11-9-17/h4-11,14H,12-13H2,1-3H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8629 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -4.45188	SlogP: 1.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0505386	Sterimol/B1: 3.34207	Sterimol/B2: 3.76755	Sterimol/B3: 7.39006
Sterimol/B4: 9.00628	Sterimol/L: 16.9466

Surface and Volume Properties
Accessible surface: 682.264	Positive charged surface: 474.451	Negative charged surface: 207.813	Volume: 375.75
Hydrophobic surface: 566.604	Hydrophilic surface: 115.66

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:

MMs01166660
COMGENEX-ZINC04903246