MMsINC Database Search


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MMsINC code: MMs00970587

Type: Neutral
Formula: C₂₄H₂₃FN₄O

SMILES:

Fc1cc(NC(=O)CCC=2C(=Nc3n(nc(c3)-c3ccccc3)C=2C)C)ccc1C

InChI:

InChI=1/C24H23FN4O/c1-15-9-10-19(13-21(15)25)27-24(30)12-11-20-16(2)26-23-14-22(28-29(23)17(20)3)18-7-5-4-6-8-18/h4-10,13-14H,11-12H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.784 kcal/mol

Physical Properties
Molecular Weight: 402.473 g/mol	logS: -5.83725	SlogP: 5.75352	Reactive groups: 0

Topological Properties
Globularity: 0.0266771	Sterimol/B1: 3.30509	Sterimol/B2: 3.69018	Sterimol/B3: 3.87778
Sterimol/B4: 6.89793	Sterimol/L: 22.9024

Surface and Volume Properties
Accessible surface: 702.735	Positive charged surface: 390.354	Negative charged surface: 312.381	Volume: 390.5
Hydrophobic surface: 626.187	Hydrophilic surface: 76.548

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.