MMsINC Database Search


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

MMsINC code: MMs00975660

Type: Neutral
Formula: C₂₅H₂₀FN₃

SMILES:

Fc1cc2c3n(nc(c3cnc2cc1)-c1cc(C)c(cc1)C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.759 kcal/mol

Physical Properties
Molecular Weight: 381.454 g/mol	logS: -8.08593	SlogP: 6.30506	Reactive groups: 0

Topological Properties
Globularity: 0.0346571	Sterimol/B1: 2.28678	Sterimol/B2: 2.9596	Sterimol/B3: 3.6746
Sterimol/B4: 10.3869	Sterimol/L: 16.9

Surface and Volume Properties
Accessible surface: 642.588	Positive charged surface: 356.51	Negative charged surface: 275.283	Volume: 370.125
Hydrophobic surface: 604.718	Hydrophilic surface: 37.87

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.