MMsINC Database Search


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MMsINC code: MMs02610210

Type: Neutral
Formula: C₂₀H₂₁FN₄

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N(CC)CC)c1)C

InChI:

InChI=1/C20H21FN4/c1-4-25(5-2)20-11-19(23-14(3)24-20)17-10-16(12-22-13-17)15-6-8-18(21)9-7-15/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6017 kcal/mol

Physical Properties
Molecular Weight: 336.414 g/mol	logS: -5.03152	SlogP: 4.49932	Reactive groups: 0

Topological Properties
Globularity: 0.0240957	Sterimol/B1: 2.11026	Sterimol/B2: 2.55124	Sterimol/B3: 4.34893
Sterimol/B4: 8.07399	Sterimol/L: 17.9138

Surface and Volume Properties
Accessible surface: 613.947	Positive charged surface: 382.178	Negative charged surface: 214.727	Volume: 335
Hydrophobic surface: 510.675	Hydrophilic surface: 103.272

Pharmacophoric Properties
Hydrogen bond donors: 0	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.