MMsINC Database Search


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MMsINC code: MMs02796223

Type: Neutral
Formula: C₂₃H₂₁FN₂O

SMILES:

Fc1ccccc1NC(c1c2c([nH]c1C)cccc2)c1ccccc1OC

InChI:

InChI=1/C23H21FN2O/c1-15-22(16-9-3-6-12-19(16)25-15)23(17-10-4-8-14-21(17)27-2)26-20-13-7-5-11-18(20)24/h3-14,23,25-26H,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.583 kcal/mol

Physical Properties
Molecular Weight: 360.432 g/mol	logS: -5.66579	SlogP: 5.92102	Reactive groups: 0

Topological Properties
Globularity: 0.394959	Sterimol/B1: 2.42939	Sterimol/B2: 4.63192	Sterimol/B3: 7.13024
Sterimol/B4: 8.3337	Sterimol/L: 14.4135

Surface and Volume Properties
Accessible surface: 599.975	Positive charged surface: 349.099	Negative charged surface: 247.35	Volume: 354
Hydrophobic surface: 569.345	Hydrophilic surface: 30.63

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.