MMsINC Database Search


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MMsINC code: MMs02614188

Type: Neutral
Formula: C₁₉H₁₉FN₄O

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCOC)c1)C

InChI:

InChI=1/C19H19FN4O/c1-13-23-18(10-19(24-13)22-7-8-25-2)16-9-15(11-21-12-16)14-3-5-17(20)6-4-14/h3-6,9-12H,7-8H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1918 kcal/mol

Physical Properties
Molecular Weight: 338.386 g/mol	logS: -4.38879	SlogP: 3.71142	Reactive groups: 0

Topological Properties
Globularity: 0.0113518	Sterimol/B1: 2.03611	Sterimol/B2: 2.68248	Sterimol/B3: 3.3273
Sterimol/B4: 8.71501	Sterimol/L: 19.8272

Surface and Volume Properties
Accessible surface: 623.321	Positive charged surface: 415.569	Negative charged surface: 191.539	Volume: 325.875
Hydrophobic surface: 532.108	Hydrophilic surface: 91.213

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.