MMsINC Database Search


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MMsINC code: MMs02819660

Type: Neutral
Formula: C₂₃H₁₆ClF₃N₂O

SMILES:

Clc1ccc(cc1NC(c1ccc2c(nccc2)c1O)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C23H16ClF3N2O/c24-18-11-9-16(23(25,26)27)13-19(18)29-20(14-5-2-1-3-6-14)17-10-8-15-7-4-12-28-21(15)22(17)30/h1-13,20,29-30H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.63 kcal/mol

Physical Properties
Molecular Weight: 428.841 g/mol	logS: -6.73457	SlogP: 7.2211	Reactive groups: 0

Topological Properties
Globularity: 0.200817	Sterimol/B1: 2.47194	Sterimol/B2: 3.40603	Sterimol/B3: 6.33637
Sterimol/B4: 8.98698	Sterimol/L: 16.4335

Surface and Volume Properties
Accessible surface: 630.989	Positive charged surface: 284.78	Negative charged surface: 340.786	Volume: 368.25
Hydrophobic surface: 485.365	Hydrophilic surface: 145.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.