MMsINC Database Search


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MMsINC code: MMs00334346

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1ccccc1COc1c(cccc1OC)CNCc1ccncc1

InChI:

InChI=1/C21H21FN2O2/c1-25-20-8-4-6-17(14-24-13-16-9-11-23-12-10-16)21(20)26-15-18-5-2-3-7-19(18)22/h2-12,24H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4979 kcal/mol

Physical Properties
Molecular Weight: 352.409 g/mol	logS: -3.79878	SlogP: 4.8973	Reactive groups: 0

Topological Properties
Globularity: 0.16424	Sterimol/B1: 2.11166	Sterimol/B2: 4.84952	Sterimol/B3: 5.81805
Sterimol/B4: 8.79381	Sterimol/L: 14.5218

Surface and Volume Properties
Accessible surface: 622.546	Positive charged surface: 423.307	Negative charged surface: 199.238	Volume: 347.375
Hydrophobic surface: 579.312	Hydrophilic surface: 43.234

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

MMs00334347
ASINEX-ZINC04413575