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MMsINC code: MMs01185811

Type: Ionized
Formula: C₂₀H₁₉FN₃O₃-

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1CCNC(=O)CC)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C20H20FN3O3/c1-2-19(25)22-10-9-18-23-16-11-14(20(26)27)5-8-17(16)24(18)12-13-3-6-15(21)7-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,22,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7573 kcal/mol

Physical Properties
Molecular Weight: 368.388 g/mol	logS: -4.23987	SlogP: 1.92227	Reactive groups: 0

Topological Properties
Globularity: 0.0760413	Sterimol/B1: 2.75627	Sterimol/B2: 3.91552	Sterimol/B3: 4.38151
Sterimol/B4: 7.86057	Sterimol/L: 17.7363

Surface and Volume Properties
Accessible surface: 614.125	Positive charged surface: 348.423	Negative charged surface: 265.702	Volume: 342.875
Hydrophobic surface: 439.651	Hydrophilic surface: 174.474

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

MMs01185810
COMGENEX-ZINC06690434