MMsINC Database Search


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MMsINC code: MMs00970909

Type: Neutral
Formula: C₁₈H₂₀FN₅O

SMILES:

Fc1ccc(cc1)CNC(=O)CCC=1C(=Nc2n(nc(n2)C)C=1C)C

InChI:

InChI=1/C18H20FN5O/c1-11-16(12(2)24-18(21-11)22-13(3)23-24)8-9-17(25)20-10-14-4-6-15(19)7-5-14/h4-7H,8-10H2,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5228 kcal/mol

Physical Properties
Molecular Weight: 341.39 g/mol	logS: -3.67087	SlogP: 3.42562	Reactive groups: 0

Topological Properties
Globularity: 0.0701496	Sterimol/B1: 2.34832	Sterimol/B2: 3.34383	Sterimol/B3: 4.48078
Sterimol/B4: 7.51382	Sterimol/L: 19.2627

Surface and Volume Properties
Accessible surface: 621.089	Positive charged surface: 366.324	Negative charged surface: 254.765	Volume: 322.625
Hydrophobic surface: 489.312	Hydrophilic surface: 131.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.