MMsINC Database Search


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MMsINC code: MMs00710601

Type: Ionized
Formula: C₂₂H₂₄FN₄O+

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)-c1ccc(OC)cc1)N1CC[NH+](CC1)C

InChI:

InChI=1/C22H23FN4O/c1-26-11-13-27(14-12-26)22-24-20(16-3-7-18(23)8-4-16)15-21(25-22)17-5-9-19(28-2)10-6-17/h3-10,15H,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.756 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -5.97495	SlogP: 2.293	Reactive groups: 0

Topological Properties
Globularity: 0.0381493	Sterimol/B1: 2.53759	Sterimol/B2: 2.54198	Sterimol/B3: 4.11388
Sterimol/B4: 12.4366	Sterimol/L: 17.4692

Surface and Volume Properties
Accessible surface: 672.464	Positive charged surface: 479.16	Negative charged surface: 184.635	Volume: 375.25
Hydrophobic surface: 576.713	Hydrophilic surface: 95.751

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00710600
CHEMBRIDGE-ZINC02488263