MMsINC Database Search


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MMsINC code: MMs01170752

Type: Neutral
Formula: C₁₉H₂₁FN₄O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCCCC)-c2n(ccc2)C)cc1

InChI:

InChI=1/C19H21FN4O/c1-3-4-11-21-19(25)18-13-16(17-6-5-12-23(17)2)22-24(18)15-9-7-14(20)8-10-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.209 kcal/mol

Physical Properties
Molecular Weight: 340.402 g/mol	logS: -3.87823	SlogP: 3.906	Reactive groups: 0

Topological Properties
Globularity: 0.0330568	Sterimol/B1: 2.81547	Sterimol/B2: 3.14732	Sterimol/B3: 5.15794
Sterimol/B4: 9.79503	Sterimol/L: 16.6615

Surface and Volume Properties
Accessible surface: 626.592	Positive charged surface: 386.165	Negative charged surface: 240.426	Volume: 335
Hydrophobic surface: 532.11	Hydrophilic surface: 94.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.