MMsINC Database Search


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MMsINC code: MMs00572310

Type: Neutral
Formula: C₁₈H₁₉ClF₃N₃O

SMILES:

Clc1cc(cnc1N1CCC(Nc2ccc(OC)cc2)CC1)C(F)(F)F

InChI:

InChI=1/C18H19ClF3N3O/c1-26-15-4-2-13(3-5-15)24-14-6-8-25(9-7-14)17-16(19)10-12(11-23-17)18(20,21)22/h2-5,10-11,14,24H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.252 kcal/mol

Physical Properties
Molecular Weight: 385.817 g/mol	logS: -4.34981	SlogP: 5.1548	Reactive groups: 0

Topological Properties
Globularity: 0.0403351	Sterimol/B1: 1.98385	Sterimol/B2: 3.58935	Sterimol/B3: 3.728
Sterimol/B4: 6.76056	Sterimol/L: 18.5876

Surface and Volume Properties
Accessible surface: 609.769	Positive charged surface: 355.323	Negative charged surface: 254.446	Volume: 332.375
Hydrophobic surface: 468.509	Hydrophilic surface: 141.26

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.