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MMsINC code: MMs01833520

Type: Neutral
Formula: C₂₅H₂₇FN₆O₂

SMILES:

Fc1ccccc1Cn1c2c(nc1CN1CCN(CC1)c1ccccc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C25H27FN6O2/c1-28-23-22(24(33)29(2)25(28)34)32(16-18-8-6-7-11-20(18)26)21(27-23)17-30-12-14-31(15-13-30)19-9-4-3-5-10-19/h3-11H,12-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.435 kcal/mol

Physical Properties
Molecular Weight: 462.529 g/mol	logS: -4.32507	SlogP: 3.5673	Reactive groups: 0

Topological Properties
Globularity: 0.152123	Sterimol/B1: 1.969	Sterimol/B2: 3.77218	Sterimol/B3: 4.85344
Sterimol/B4: 9.15027	Sterimol/L: 17.8915

Surface and Volume Properties
Accessible surface: 676.334	Positive charged surface: 487.288	Negative charged surface: 189.047	Volume: 431.75
Hydrophobic surface: 578.182	Hydrophilic surface: 98.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules

MMs01833521
IBS-ZINC02327785