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MMsINC code: MMs01185947

Type: Ionized
Formula: C₁₉H₁₇FN₃O₃-

SMILES:

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

InChI:

InChI=1/C19H18FN3O3/c1-12(24)21-9-8-18-22-16-10-14(19(25)26)4-7-17(16)23(18)11-13-2-5-15(20)6-3-13/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1822 kcal/mol

Physical Properties
Molecular Weight: 354.361 g/mol	logS: -4.0381	SlogP: 1.53217	Reactive groups: 0

Topological Properties
Globularity: 0.0847791	Sterimol/B1: 2.80765	Sterimol/B2: 3.21676	Sterimol/B3: 3.80874
Sterimol/B4: 8.94019	Sterimol/L: 16.3735

Surface and Volume Properties
Accessible surface: 586.026	Positive charged surface: 319.583	Negative charged surface: 266.444	Volume: 327.125
Hydrophobic surface: 424.495	Hydrophilic surface: 161.531

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:

MMs01185946
COMGENEX-ZINC06690527