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MMsINC code: MMs01517915

Type: Tautomer
Formula: C₁₉H₁₈ClF₃N₄O₃

SMILES:

Clc1cc(cnc1N1CCN(CC1)CC(=O)Nc1cc2OCOc2cc1)C(F)(F)F

InChI:

InChI=1/C19H18ClF3N4O3/c20-14-7-12(19(21,22)23)9-24-18(14)27-5-3-26(4-6-27)10-17(28)25-13-1-2-15-16(8-13)30-11-29-15/h1-2,7-9H,3-6,10-11H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.683 kcal/mol

Physical Properties
Molecular Weight: 442.825 g/mol	logS: -4.15451	SlogP: 3.5547	Reactive groups: 0

Topological Properties
Globularity: 0.0357388	Sterimol/B1: 2.47819	Sterimol/B2: 3.89584	Sterimol/B3: 5.02912
Sterimol/B4: 5.28019	Sterimol/L: 20.9489

Surface and Volume Properties
Accessible surface: 666.857	Positive charged surface: 396.659	Negative charged surface: 270.198	Volume: 362.125
Hydrophobic surface: 455.881	Hydrophilic surface: 210.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01517914
ENAMINE-ZINC03584363