MMsINC Database Search


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MMsINC code: MMs01036333

Type: Neutral
Formula: C₂₅H₂₅FN₄O

SMILES:

Fc1ccccc1NC(=O)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C25H25FN4O/c1-15-9-11-19(12-10-15)30-25-24(18(4)29-30)16(2)20(17(3)27-25)13-14-23(31)28-22-8-6-5-7-21(22)26/h5-12H,13-14H2,1-4H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.991 kcal/mol

Physical Properties
Molecular Weight: 416.5 g/mol	logS: -7.14737	SlogP: 5.36455	Reactive groups: 0

Topological Properties
Globularity: 0.0397983	Sterimol/B1: 2.48412	Sterimol/B2: 3.56429	Sterimol/B3: 3.66305
Sterimol/B4: 8.8003	Sterimol/L: 21.8329

Surface and Volume Properties
Accessible surface: 728.361	Positive charged surface: 414.14	Negative charged surface: 308.251	Volume: 406.125
Hydrophobic surface: 672.302	Hydrophilic surface: 56.059

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.