MMsINC Database Search


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MMsINC code: MMs03010710

Type: Neutral
Formula: C₂₄H₁₉FN₄O

SMILES:

Fc1ccc(cc1)-c1nn(cc1\C=C\C(=O)NCc1ncccc1)-c1ccccc1

InChI:

InChI=1/C24H19FN4O/c25-20-12-9-18(10-13-20)24-19(17-29(28-24)22-7-2-1-3-8-22)11-14-23(30)27-16-21-6-4-5-15-26-21/h1-15,17H,16H2,(H,27,30)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5955 kcal/mol

Physical Properties
Molecular Weight: 398.441 g/mol	logS: -5.54358	SlogP: 4.6694	Reactive groups: 0

Topological Properties
Globularity: 0.0280949	Sterimol/B1: 2.47753	Sterimol/B2: 3.6056	Sterimol/B3: 3.64596
Sterimol/B4: 12.9645	Sterimol/L: 18.1477

Surface and Volume Properties
Accessible surface: 709.847	Positive charged surface: 372.65	Negative charged surface: 337.198	Volume: 384.75
Hydrophobic surface: 613.507	Hydrophilic surface: 96.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.