MMsINC Database Search


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MMsINC code: MMs00657830

Type: Ionized
Formula: C₂₁H₂₄FN₄O₃+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1onc(n1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H23FN4O3/c1-27-18-8-7-15(13-19(18)28-2)21-23-20(29-24-21)14-25-9-11-26(12-10-25)17-6-4-3-5-16(17)22/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.414 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -5.29712	SlogP: 2.0644	Reactive groups: 0

Topological Properties
Globularity: 0.0629845	Sterimol/B1: 2.03683	Sterimol/B2: 3.78262	Sterimol/B3: 5.12611
Sterimol/B4: 8.3988	Sterimol/L: 20.1855

Surface and Volume Properties
Accessible surface: 689.212	Positive charged surface: 500.647	Negative charged surface: 188.565	Volume: 378.75
Hydrophobic surface: 592.954	Hydrophilic surface: 96.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00657829
CHEMBRIDGE-ZINC01069476