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ENAMINE-ZINC03584363

MMsINC code: MMs01517916

Type: Ionized
Formula: C₁₉H₁₉ClF₃N₄O₃+

SMILES:

Clc1cc(cnc1N1CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.634 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 443.833 g/mol	logS: -4.13012	SlogP: 2.1376	Reactive groups: 0

Topological Properties
Globularity: 0.0413885	Sterimol/B1: 2.66134	Sterimol/B2: 3.65163	Sterimol/B3: 4.55619
Sterimol/B4: 5.01684	Sterimol/L: 21.8596

Surface and Volume Properties
Accessible surface: 668.045	Positive charged surface: 395.483	Negative charged surface: 272.562	Volume: 366.75
Hydrophobic surface: 432.238	Hydrophilic surface: 235.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs01517914
ENAMINE-ZINC03584363