MMsINC Database Search


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MMsINC code: MMs00414985

Type: Neutral
Formula: C₁₉H₂₃FN₄O

SMILES:

Fc1ccccc1CNC(=O)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C19H23FN4O/c1-13-11-14(2)23-19(22-13)24-9-7-15(8-10-24)18(25)21-12-16-5-3-4-6-17(16)20/h3-6,11,15H,7-10,12H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3564 kcal/mol

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

Topological Properties
Globularity: 0.0508636	Sterimol/B1: 2.85938	Sterimol/B2: 3.16992	Sterimol/B3: 4.5611
Sterimol/B4: 6.92112	Sterimol/L: 18.3507

Surface and Volume Properties
Accessible surface: 626.261	Positive charged surface: 423.289	Negative charged surface: 202.973	Volume: 333.375
Hydrophobic surface: 560.837	Hydrophilic surface: 65.424

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.