MMsINC Database Search


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MMsINC code: MMs00704344

Type: Neutral
Formula: C₂₁H₂₂FN₃

SMILES:

Fc1ccccc1-c1nc(N(C)C2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C21H22FN3/c1-25(15-9-3-2-4-10-15)21-17-12-6-8-14-19(17)23-20(24-21)16-11-5-7-13-18(16)22/h5-8,11-15H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.586 kcal/mol

Physical Properties
Molecular Weight: 335.426 g/mol	logS: -6.82487	SlogP: 5.2048	Reactive groups: 0

Topological Properties
Globularity: 0.173745	Sterimol/B1: 2.07427	Sterimol/B2: 5.50064	Sterimol/B3: 7.08133
Sterimol/B4: 7.25484	Sterimol/L: 14.275

Surface and Volume Properties
Accessible surface: 578.914	Positive charged surface: 384.211	Negative charged surface: 186.351	Volume: 332.75
Hydrophobic surface: 558.937	Hydrophilic surface: 19.977

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.