MMsINC Database Search


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MMsINC code: MMs01146910

Type: Neutral
Formula: C₂₅H₂₇FN₄O

SMILES:

Fc1ccc(cc1)CC(=O)N1Cc2c(nc(nc2N(C(C)C)C)-c2ccccc2)CC1

InChI:

InChI=1/C25H27FN4O/c1-17(2)29(3)25-21-16-30(23(31)15-18-9-11-20(26)12-10-18)14-13-22(21)27-24(28-25)19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.09 kcal/mol

Physical Properties
Molecular Weight: 418.516 g/mol	logS: -6.36777	SlogP: 4.52104	Reactive groups: 0

Topological Properties
Globularity: 0.0938889	Sterimol/B1: 2.09731	Sterimol/B2: 4.27583	Sterimol/B3: 4.44739
Sterimol/B4: 10.6309	Sterimol/L: 19.4729

Surface and Volume Properties
Accessible surface: 708.349	Positive charged surface: 447.491	Negative charged surface: 255.49	Volume: 414.375
Hydrophobic surface: 629.563	Hydrophilic surface: 78.786

Pharmacophoric Properties
Hydrogen bond donors: 0	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.