MMsINC Database Search


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MMsINC code: MMs00379000

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccccc1C(=O)NCCNc1nc2cc(C)c(cc2cc1C)C

InChI:

InChI=1/C21H22FN3O/c1-13-10-16-11-15(3)20(25-19(16)12-14(13)2)23-8-9-24-21(26)17-6-4-5-7-18(17)22/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8643 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -5.4249	SlogP: 4.14106	Reactive groups: 0

Topological Properties
Globularity: 0.00673358	Sterimol/B1: 2.51242	Sterimol/B2: 2.52076	Sterimol/B3: 4.00833
Sterimol/B4: 7.44172	Sterimol/L: 19.7943

Surface and Volume Properties
Accessible surface: 646.405	Positive charged surface: 390.782	Negative charged surface: 250.312	Volume: 344.375
Hydrophobic surface: 574.983	Hydrophilic surface: 71.422

Pharmacophoric Properties
Hydrogen bond donors: 2	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.