MMsINC Database Search


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

MMsINC code: MMs02695198

Type: Neutral
Formula: C₂₁H₁₈FN₃

SMILES:

Fc1cc(NC(c2c3c([nH]c2C)cccc3)c2ccncc2)ccc1

InChI:

InChI=1/C21H18FN3/c1-14-20(18-7-2-3-8-19(18)24-14)21(15-9-11-23-12-10-15)25-17-6-4-5-16(22)13-17/h2-13,21,24-25H,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9306 kcal/mol

Physical Properties
Molecular Weight: 331.394 g/mol	logS: -4.35727	SlogP: 5.30742	Reactive groups: 0

Topological Properties
Globularity: 0.33432	Sterimol/B1: 2.38809	Sterimol/B2: 3.10374	Sterimol/B3: 7.27387
Sterimol/B4: 8.08638	Sterimol/L: 14.4283

Surface and Volume Properties
Accessible surface: 564.751	Positive charged surface: 332.5	Negative charged surface: 229.032	Volume: 324.625
Hydrophobic surface: 516.705	Hydrophilic surface: 48.046

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.