MMsINC Database Search


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

MMsINC code: MMs00218997

Type: Neutral
Formula: C₂₀H₁₈FN₅O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1Nc1ccc(cc1)C)N(C)C(=O)NC2=O

InChI:

InChI=1/C20H18FN5O2/c1-12-3-9-15(10-4-12)22-19-23-17-16(18(27)24-20(28)25(17)2)26(19)11-13-5-7-14(21)8-6-13/h3-10H,11H2,1-2H3,(H,22,23)(H,24,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4377 kcal/mol

Physical Properties
Molecular Weight: 379.395 g/mol	logS: -5.55318	SlogP: 3.68852	Reactive groups: 0

Topological Properties
Globularity: 0.0792292	Sterimol/B1: 3.42708	Sterimol/B2: 4.10794	Sterimol/B3: 5.45368
Sterimol/B4: 7.4276	Sterimol/L: 15.4513

Surface and Volume Properties
Accessible surface: 605.103	Positive charged surface: 365.459	Negative charged surface: 239.645	Volume: 341.625
Hydrophobic surface: 464.327	Hydrophilic surface: 140.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.