MMsINC Database Search


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

MMsINC code: MMs01860067

Type: Neutral
Formula: C₂₁H₂₀FN₅

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2c1[nH]c1cc(ccc12)C

InChI:

InChI=1/C21H20FN5/c1-14-6-7-15-17(12-14)25-20-19(15)23-13-24-21(20)27-10-8-26(9-11-27)18-5-3-2-4-16(18)22/h2-7,12-13,25H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.443 kcal/mol

Physical Properties
Molecular Weight: 361.424 g/mol	logS: -5.27128	SlogP: 3.88522	Reactive groups: 0

Topological Properties
Globularity: 0.0370801	Sterimol/B1: 2.26067	Sterimol/B2: 3.48532	Sterimol/B3: 3.80508
Sterimol/B4: 9.02848	Sterimol/L: 18.2529

Surface and Volume Properties
Accessible surface: 618.351	Positive charged surface: 399.996	Negative charged surface: 213.342	Volume: 342.875
Hydrophobic surface: 519.996	Hydrophilic surface: 98.355

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.