MMsINC Database Search


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MMsINC code: MMs02796216

Type: Neutral
Formula: C₂₃H₂₁FN₂O

SMILES:

Fc1cc(NC(c2c3c([nH]c2C)cccc3)c2ccccc2OC)ccc1

InChI:

InChI=1/C23H21FN2O/c1-15-22(18-10-3-5-12-20(18)25-15)23(19-11-4-6-13-21(19)27-2)26-17-9-7-8-16(24)14-17/h3-14,23,25-26H,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.005 kcal/mol

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

Topological Properties
Globularity: 0.394894	Sterimol/B1: 2.40589	Sterimol/B2: 4.78637	Sterimol/B3: 6.61763
Sterimol/B4: 8.34119	Sterimol/L: 14.4614

Surface and Volume Properties
Accessible surface: 602.044	Positive charged surface: 353.812	Negative charged surface: 244.797	Volume: 356.5
Hydrophobic surface: 569.5	Hydrophilic surface: 32.544

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.