MMsINC Database Search


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MMsINC code: MMs03093779

Type: Neutral
Formula: C₂₆H₂₃FN₄O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H23FN4O/c27-22-13-7-8-14-24(22)29-15-17-30(18-16-29)26(32)25-19-23(20-9-3-1-4-10-20)28-31(25)21-11-5-2-6-12-21/h1-14,19H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.759 kcal/mol

Physical Properties
Molecular Weight: 426.495 g/mol	logS: -6.2926	SlogP: 4.6408	Reactive groups: 0

Topological Properties
Globularity: 0.0846788	Sterimol/B1: 2.43683	Sterimol/B2: 4.02471	Sterimol/B3: 4.86471
Sterimol/B4: 12.4532	Sterimol/L: 17.1299

Surface and Volume Properties
Accessible surface: 717.336	Positive charged surface: 408.94	Negative charged surface: 308.396	Volume: 409.375
Hydrophobic surface: 667.316	Hydrophilic surface: 50.02

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.