MMsINC Database Search


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MMsINC code: MMs00416624

Type: Neutral
Formula: C₁₉H₂₃FN₄O

SMILES:

Fc1ccc(cc1)CNC(=O)C1CCCN(C1)c1nc(cc(n1)C)C

InChI:

InChI=1/C19H23FN4O/c1-13-10-14(2)23-19(22-13)24-9-3-4-16(12-24)18(25)21-11-15-5-7-17(20)8-6-15/h5-8,10,16H,3-4,9,11-12H2,1-2H3,(H,21,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2252 kcal/mol

Physical Properties
Molecular Weight: 342.418 g/mol	logS: -3.98798	SlogP: 3.03174	Reactive groups: 0

Topological Properties
Globularity: 0.0745341	Sterimol/B1: 2.09889	Sterimol/B2: 2.22236	Sterimol/B3: 5.08887
Sterimol/B4: 9.28271	Sterimol/L: 16.1642

Surface and Volume Properties
Accessible surface: 635.191	Positive charged surface: 425.903	Negative charged surface: 209.289	Volume: 335.25
Hydrophobic surface: 570.869	Hydrophilic surface: 64.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.