MMsINC Database Search


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

MMsINC code: MMs00975539

Type: Neutral
Formula: C₂₅H₂₀FN₃

SMILES:

Fc1cc(-n2nc(c3c2c2cc(ccc2nc3)CC)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C25H20FN3/c1-3-17-9-12-23-21(13-17)25-22(15-27-23)24(18-10-7-16(2)8-11-18)28-29(25)20-6-4-5-19(26)14-20/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.642 kcal/mol

Physical Properties
Molecular Weight: 381.454 g/mol	logS: -8.12723	SlogP: 6.25059	Reactive groups: 0

Topological Properties
Globularity: 0.0362774	Sterimol/B1: 2.29636	Sterimol/B2: 3.90188	Sterimol/B3: 4.92859
Sterimol/B4: 7.6165	Sterimol/L: 17.8601

Surface and Volume Properties
Accessible surface: 635.693	Positive charged surface: 353.576	Negative charged surface: 271.657	Volume: 375.875
Hydrophobic surface: 576.6	Hydrophilic surface: 59.093

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.