MMsINC Database Search


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MMsINC code: MMs01139511

Type: Neutral
Formula: C₂₄H₂₅FN₄O

SMILES:

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

InChI:

InChI=1/C24H25FN4O/c1-16(2)28(3)23-20-15-29(24(30)18-9-11-19(25)12-10-18)14-13-21(20)26-22(27-23)17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.58 kcal/mol

Physical Properties
Molecular Weight: 404.489 g/mol	logS: -6.3063	SlogP: 4.59217	Reactive groups: 0

Topological Properties
Globularity: 0.1537	Sterimol/B1: 2.25557	Sterimol/B2: 3.50972	Sterimol/B3: 5.32062
Sterimol/B4: 9.38469	Sterimol/L: 16.8503

Surface and Volume Properties
Accessible surface: 658.698	Positive charged surface: 397.411	Negative charged surface: 255.908	Volume: 395
Hydrophobic surface: 575.938	Hydrophilic surface: 82.76

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.