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MMsINC code: MMs01185946

Type: Neutral
Formula: C₁₉H₁₈FN₃O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6806 kcal/mol

Physical Properties
Molecular Weight: 355.369 g/mol	logS: -3.77765	SlogP: 2.86687	Reactive groups: 0

Topological Properties
Globularity: 0.0708045	Sterimol/B1: 3.42041	Sterimol/B2: 3.58135	Sterimol/B3: 4.04621
Sterimol/B4: 8.90267	Sterimol/L: 16.9843

Surface and Volume Properties
Accessible surface: 607.948	Positive charged surface: 349.35	Negative charged surface: 258.599	Volume: 326.625
Hydrophobic surface: 421.973	Hydrophilic surface: 185.975

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01185947
COMGENEX-ZINC06690527