MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00246162

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccccc1N1C(=O)CN=C1Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C18H18FN3O/c1-11-8-12(2)17(13(3)9-11)21-18-20-10-16(23)22(18)15-7-5-4-6-14(15)19/h4-9H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8367 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.86682	SlogP: 3.56566	Reactive groups: 0

Topological Properties
Globularity: 0.143926	Sterimol/B1: 3.98174	Sterimol/B2: 4.32945	Sterimol/B3: 4.61146
Sterimol/B4: 5.75935	Sterimol/L: 14.5962

Surface and Volume Properties
Accessible surface: 546.674	Positive charged surface: 319.186	Negative charged surface: 227.488	Volume: 300
Hydrophobic surface: 491.617	Hydrophilic surface: 55.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.